MCCCS Towhee - Version 7.0.4 (September 18 2012)
Copyright (C) <2012> Marcus G. Martin
Code Contributors for 2012: Marcus G. Martin;
Copyright (C) <2011> Marcus G. Martin
Code Contributors for 2011: Fred James; Marcus G. Martin; Suleiman Oloriegbe;
Copyright (C) <2010> Marcus G. Martin
Code Contributors for 2010: Rene Haber; Andrej Lajovic; Marcus G. Martin; Loukas Peristeras;
Copyright (C) <2009> Marcus G. Martin
Code Contributors for 2009: Rene Haber; Marcus G. Martin; Loukas Peristeras;
Copyright (C) <2008> Marcus G. Martin
Code Contributors for 2008: Rene Haber; Iyad A. Hijazi; Marcus G. Martin; Loukas Peristeras; Craig Tenney;
Copyright (C) <2007> Marcus G. Martin
Code Contributors for 2007: Bernhard Eckl; Frank Heilmann; Jianhui Li; Marcus G. Martin; Craig M. Tenney; Ozgur Yazaydin
Copyright (C) <2006> Marcus G. Martin
Code Contributors for 2006: Alan A. Chen; Arben Jusufi; Christian D. Lorenz; Marcus G. Martin; Jeffrey J. Potoff; Vincent K. Shen; Matthew A. Wyczalkowski; Ozgur Yazaydin
Copyright (C) <2005> Marcus G. Martin
Code Contributors for 2005: Marcus G. Martin; Alan A. Chen; Christian D. Lorenz; Matthew A. Wyczalkowski
Copyright (C) <2004> Marcus G. Martin
Code Contributors for 2004: Marcus G. Martin; Christian D. Lorenz; Peter A. Schultz; Aidan P. Thompson; Jeffrey J. Potoff; Steve R. Lustig; Paul S. Crozier; Nicholas du Preez
Copyright (C) <2003> Marcus G. Martin
Code Contributors for 2003: Marcus G. Martin; Christian D. Lorenz; David B. Ritch; Michael L. Greenfield; Yogesh Srivastava; Evangelos A Coutsias
Copyright (C) <2002> Marcus G. Martin
Code Contributors for 2002: Marcus G. Martin; Christian D. Lorenz; Aidan P. Thompson; Allen G. Sault
Copyright (C) <2000-2001> Marcus G. Martin
Copyright (C) <1999> J. Ilja Siepmann and Marcus G. Martin
Code Contributors for 1999: J. Ilja Siepmann; Marcus G. Martin; Bin Chen; Collin D. Wick; John Stubbs
Direct comments about this code to Marcus G. Martin (marcus_martin@users.sourceforge.net)
See the MCCCS Towhee web site for more information and the users manual.
http://towhee.sourceforge.net
We would like to thank the following agencies for providing funding used to develop MCCCS Towhee
-Department of Energy Industrial Technologies Program (MGM)
-National Science Foundation (JIS)
-Department of Energy Computational Science Graduate Fellowship (MGM,CDW)
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 2 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
Reading from towhee_input file: towhee_input
in directory: current directory
inputformat: Towhee
ensemble: nvt
temperature: 298.150
nmolty: 1
nmolectyp: 1
numboxes: 1
stepstyle: cycles
nstep: 0
printfreq: 1
blocksize: 2500
moviefreq: 100
backupfreq: 1000
runoutput: full
Full output of updates and block averages
pdb_output_freq: 0
loutdft: F
loutlammps: F
pressurefreq: 2000
trmaxdispfreq: 10
volmaxdispfreq: 5000
potentialstyle: internal
ffnumber: 1
ff_filename:
/towheebase/ForceFields/towhee_ff_Charmm27
classical_potential: Lennard-Jones
READCLASSICAL: pot_num: 1 potential name: Lennard-Jones
classical_mixrule: Lorentz-Berthelot
lshift: F
ltailc: F
rmin: 0.100000
rcut: 9.00000
rcutin: 9.00000
electrostatic_form: coulomb
coulombstyle: minimum image
dielect: 1.00000
Setting up force field parameters from files
opening forcefield file: 1
Lorentz-Berthelot Mixing rules
Arithmetic mean of sigma terms
Geometric mean of epsilon term
default max_bond_length: 3.00
No solvation model used
linit: T
initboxtype: dimensions
initstyle Box: 1
coords
Box: 1 initlattice: none
Box: 1 initmol: 1
Box: 1 inix,iniy,iniz: 1 1 1
Box idim hmatrix: 1 1 100.00000 0.00000 0.00000
Box idim hmatrix: 1 2 0.00000 100.00000 0.00000
Box idim hmatrix: 1 3 0.00000 0.00000 100.00000
pmpivot: 1.00000
pmpivmt: 1.00000
cbmc_formulation: Martin and Siepmann 1999 + Martin and Thompson 2004
Original Coupled-Decoupled formulation from
M.G. Martin; J.I. Siepmann; J. Phys. Chem. B103 2977-2980 (1999)
with a decoupled bond length selection from
M.G. Martin; A.P. Thompson; Fluid Phase Equilib. 217 105-110 (2004)
cbmc_setting_style: explicit
cbmc_nb_one_generation : uniform
nch_nb_one : 10
nch_nb : 10
cbmc_dihedral_generation: global gaussian
Use a global gaussian distribution to generate torsions in config-bias
and correct this in the rosenbluth weights
sdevtor: 20.00000
nch_tor : 360
nch_tor_connect : 360
cbmc_bend_generation: global gaussian
Use a globally defined gaussian distribution in configurational-bias
and correct this in the rosenbluth weights
Bend style A mean = equilibrium angle
Bend style A standard deviation = sdev_bend_a
Bend style B has multiple regions
Bend style B mean = function of central atom bondpatt
Bend style B standard deviation = sdev_bend_b
sdevbena: 10.00000
sdevbenb: 20.00000
nch_bend_a : 100
nch_bend_b : 100
cbmc_bond_generation: global gaussian
Use gaussian distribution to generate vibrations in config-bias
and correct this in the rosenbluth weights
mean = equilibrium bond length
standard deviation = sdevvib
sdevvib: 0.10000
nch_vib : 100
two_bond_fixed_endpoint_bias_style: analytic Boltzmann dihedral energy sum
three_bond_fixed_endpoint_bias_style: analytic using max and min 2-4 distance
input_style: nucleic acid builder
nunit: 5
nmaxcbmc: 5
Building the nucleic acid input file
3 prime end is hydrogen terminated
5 prime end is phosphorated
using the Charmm27 forcefield
nucleic acid: 1 name:C
nucleic acid: 2 name:G
nucleic acid: 3 name:A
nucleic acid: 4 name:U
nucleic acid: 5 name:G
Verifying input structures are consistent
Determining CBMC bond distributions
Determining cyclic subunits for molecule type 1
Default total charge on molecule 1 is -5.00000
Total charge in the simulation system: -5.00000
SETCLASSICAL: total system charge is not zero
Bond Types
Type: 6 Style: Standard Harmonic Length: 1.1110 Constant: 155493.9
Type: 11 Style: Standard Harmonic Length: 1.4200 Constant: 215376.7
Type: 12 Style: Standard Harmonic Length: 0.9600 Constant: 274253.0
Type: 16 Style: Standard Harmonic Length: 1.6000 Constant: 135868.5
Type: 17 Style: Standard Harmonic Length: 1.4800 Constant: 291865.6
Type: 107 Style: Standard Harmonic Length: 1.0900 Constant: 176125.8
Type: 108 Style: Standard Harmonic Length: 1.4090 Constant: 151971.4
Type: 111 Style: Standard Harmonic Length: 1.3600 Constant: 151971.4
Type: 112 Style: Standard Harmonic Length: 1.4500 Constant: 100643.3
Type: 114 Style: Standard Harmonic Length: 1.4560 Constant: 110707.7
Type: 115 Style: Standard Harmonic Length: 1.4580 Constant: 110707.7
Type: 117 Style: Standard Harmonic Length: 1.4600 Constant: 111965.7
Type: 119 Style: Standard Harmonic Length: 1.5120 Constant: 111965.7
Type: 121 Style: Standard Harmonic Length: 1.5290 Constant: 111965.7
Type: 124 Style: Standard Harmonic Length: 1.5800 Constant: 119262.3
Type: 126 Style: Standard Harmonic Length: 1.4800 Constant: 120772.0
Type: 128 Style: Standard Harmonic Length: 1.4200 Constant: 130836.3
Type: 129 Style: Standard Harmonic Length: 1.3750 Constant: 150965.0
Type: 130 Style: Standard Harmonic Length: 1.3780 Constant: 150965.0
Type: 132 Style: Standard Harmonic Length: 1.3430 Constant: 151971.4
Type: 133 Style: Standard Harmonic Length: 1.3480 Constant: 151971.4
Type: 134 Style: Standard Harmonic Length: 1.3750 Constant: 151971.4
Type: 135 Style: Standard Harmonic Length: 1.3550 Constant: 155997.1
Type: 136 Style: Standard Harmonic Length: 1.3610 Constant: 155997.1
Type: 137 Style: Standard Harmonic Length: 1.3650 Constant: 155997.1
Type: 138 Style: Standard Harmonic Length: 1.4330 Constant: 155997.1
Type: 139 Style: Standard Harmonic Length: 1.3260 Constant: 161029.3
Type: 140 Style: Standard Harmonic Length: 1.3430 Constant: 161029.3
Type: 141 Style: Standard Harmonic Length: 1.3500 Constant: 161029.3
Type: 142 Style: Standard Harmonic Length: 1.3740 Constant: 161029.3
Type: 143 Style: Standard Harmonic Length: 1.4060 Constant: 161029.3
Type: 144 Style: Standard Harmonic Length: 1.4400 Constant: 161029.3
Type: 145 Style: Standard Harmonic Length: 1.3830 Constant: 171093.6
Type: 146 Style: Standard Harmonic Length: 1.3890 Constant: 171093.6
Type: 147 Style: Standard Harmonic Length: 1.3960 Constant: 171093.6
Type: 149 Style: Standard Harmonic Length: 1.3120 Constant: 176125.8
Type: 150 Style: Standard Harmonic Length: 1.3150 Constant: 176125.8
Type: 152 Style: Standard Harmonic Length: 1.3350 Constant: 176125.8
Type: 153 Style: Standard Harmonic Length: 1.3580 Constant: 181158.0
Type: 154 Style: Standard Harmonic Length: 1.3660 Constant: 181158.0
Type: 155 Style: Standard Harmonic Length: 1.0900 Constant: 191222.3
Type: 156 Style: Standard Harmonic Length: 1.3670 Constant: 191222.3
Type: 157 Style: Standard Harmonic Length: 1.3050 Constant: 201286.6
Type: 158 Style: Standard Harmonic Length: 1.3420 Constant: 201286.6
Type: 159 Style: Standard Harmonic Length: 1.3920 Constant: 201286.6
Type: 165 Style: Standard Harmonic Length: 1.3220 Constant: 211351.0
Type: 168 Style: Standard Harmonic Length: 1.4000 Constant: 215376.7
Type: 170 Style: Standard Harmonic Length: 1.3430 Constant: 226447.5
Type: 173 Style: Standard Harmonic Length: 1.0100 Constant: 237015.0
Type: 174 Style: Standard Harmonic Length: 1.0100 Constant: 238524.7
Type: 176 Style: Standard Harmonic Length: 1.0000 Constant: 245569.7
Type: 177 Style: Standard Harmonic Length: 1.3260 Constant: 251608.3
Type: 181 Style: Standard Harmonic Length: 1.2450 Constant: 311994.3
Type: 182 Style: Standard Harmonic Length: 1.2340 Constant: 332123.0
Type: 183 Style: Standard Harmonic Length: 1.2300 Constant: 432766.3
Angle Types
Type: 16 Style: Charmm Angle: 109.000 Constant: 17864.2
UB Length: 1.8020 Constant: 2717.4
Type: 21 Style: Charmm Angle: 110.100 Constant: 17361.0
UB Length: 2.1790 Constant: 11337.5
Type: 33 Style: Standard Harmonic Angle: 110.100 Constant: 38093.5
Type: 39 Style: Standard Harmonic Angle: 109.500 Constant: 30193.0
Type: 41 Style: Charmm Angle: 120.000 Constant: 10064.3
UB Length: 2.3300 Constant: 17612.6
Type: 44 Style: Standard Harmonic Angle: 104.300 Constant: 40257.3
Type: 46 Style: Standard Harmonic Angle: 111.600 Constant: 49768.1
Type: 48 Style: Standard Harmonic Angle: 108.000 Constant: 24204.7
Type: 50 Style: Standard Harmonic Angle: 120.000 Constant: 60386.0
Type: 52 Style: Standard Harmonic Angle: 108.230 Constant: 49768.1
Type: 212 Style: Standard Harmonic Angle: 117.800 Constant: 45289.5
Type: 213 Style: Standard Harmonic Angle: 133.000 Constant: 30193.0
Type: 214 Style: Standard Harmonic Angle: 110.100 Constant: 45289.5
Type: 215 Style: Standard Harmonic Angle: 127.400 Constant: 30193.0
Type: 216 Style: Standard Harmonic Angle: 121.000 Constant: 30193.0
Type: 217 Style: Standard Harmonic Angle: 110.700 Constant: 30193.0
Type: 218 Style: Standard Harmonic Angle: 105.700 Constant: 50321.7
Type: 219 Style: Standard Harmonic Angle: 110.000 Constant: 50321.7
Type: 220 Style: Standard Harmonic Angle: 104.600 Constant: 60386.0
Type: 221 Style: Standard Harmonic Angle: 113.400 Constant: 50321.7
Type: 222 Style: Standard Harmonic Angle: 106.300 Constant: 50321.7
Type: 223 Style: Standard Harmonic Angle: 126.900 Constant: 50321.7
Type: 224 Style: Standard Harmonic Angle: 129.000 Constant: 50321.7
Type: 225 Style: Standard Harmonic Angle: 113.500 Constant: 19122.2
Type: 226 Style: Standard Harmonic Angle: 130.700 Constant: 25160.8
Type: 227 Style: Standard Harmonic Angle: 118.600 Constant: 25160.8
Type: 228 Style: Standard Harmonic Angle: 121.500 Constant: 20128.7
Type: 229 Style: Standard Harmonic Angle: 117.000 Constant: 15599.7
Type: 230 Style: Standard Harmonic Angle: 124.800 Constant: 19625.4
Type: 231 Style: Standard Harmonic Angle: 121.800 Constant: 19625.4
Type: 234 Style: Standard Harmonic Angle: 131.100 Constant: 35225.2
Type: 235 Style: Standard Harmonic Angle: 122.200 Constant: 35225.2
Type: 236 Style: Standard Harmonic Angle: 109.400 Constant: 45289.5
Type: 237 Style: Standard Harmonic Angle: 129.900 Constant: 35225.2
Type: 238 Style: Standard Harmonic Angle: 119.600 Constant: 35225.2
Type: 239 Style: Standard Harmonic Angle: 107.800 Constant: 35225.2
Type: 240 Style: Standard Harmonic Angle: 104.600 Constant: 50321.7
Type: 241 Style: Standard Harmonic Angle: 111.400 Constant: 50321.7
Type: 242 Style: Standard Harmonic Angle: 103.800 Constant: 60386.0
Type: 243 Style: Standard Harmonic Angle: 113.000 Constant: 50321.7
Type: 244 Style: Standard Harmonic Angle: 107.200 Constant: 50321.7
Type: 245 Style: Standard Harmonic Angle: 125.500 Constant: 70450.3
Type: 246 Style: Standard Harmonic Angle: 129.000 Constant: 62902.1
Type: 247 Style: Standard Harmonic Angle: 113.300 Constant: 22644.7
Type: 248 Style: Standard Harmonic Angle: 115.600 Constant: 22644.7
Type: 249 Style: Standard Harmonic Angle: 115.400 Constant: 47805.6
Type: 250 Style: Standard Harmonic Angle: 122.400 Constant: 47805.6
Type: 251 Style: Standard Harmonic Angle: 127.500 Constant: 25160.8
Type: 252 Style: Standard Harmonic Angle: 124.700 Constant: 25160.8
Type: 253 Style: Standard Harmonic Angle: 122.200 Constant: 20128.7
Type: 256 Style: Standard Harmonic Angle: 124.100 Constant: 25160.8
Type: 257 Style: Standard Harmonic Angle: 116.800 Constant: 25160.8
Type: 258 Style: Standard Harmonic Angle: 119.100 Constant: 42773.4
Type: 259 Style: Standard Harmonic Angle: 119.300 Constant: 42773.4
Type: 260 Style: Standard Harmonic Angle: 117.800 Constant: 42773.4
Type: 261 Style: Standard Harmonic Angle: 122.900 Constant: 42773.4
Type: 264 Style: Standard Harmonic Angle: 119.400 Constant: 65418.2
Type: 265 Style: Standard Harmonic Angle: 123.800 Constant: 65418.2
Type: 266 Style: Standard Harmonic Angle: 122.300 Constant: 40760.5
Type: 267 Style: Standard Harmonic Angle: 118.400 Constant: 40760.5
Type: 268 Style: Standard Harmonic Angle: 120.100 Constant: 19122.2
Type: 269 Style: Standard Harmonic Angle: 122.100 Constant: 19122.2
Type: 270 Style: Standard Harmonic Angle: 115.000 Constant: 22141.5
Type: 271 Style: Standard Harmonic Angle: 122.000 Constant: 35225.2
Type: 272 Style: Standard Harmonic Angle: 114.000 Constant: 25160.8
Type: 273 Style: Standard Harmonic Angle: 130.200 Constant: 25160.8
Type: 274 Style: Standard Harmonic Angle: 112.600 Constant: 35225.2
Type: 275 Style: Standard Harmonic Angle: 117.600 Constant: 50321.7
Type: 276 Style: Standard Harmonic Angle: 123.600 Constant: 50321.7
Type: 279 Style: Standard Harmonic Angle: 121.600 Constant: 50321.7
Type: 280 Style: Standard Harmonic Angle: 124.400 Constant: 50321.7
Type: 281 Style: Standard Harmonic Angle: 114.400 Constant: 20380.3
Type: 282 Style: Standard Harmonic Angle: 115.400 Constant: 20380.3
Type: 283 Style: Standard Harmonic Angle: 121.900 Constant: 50321.7
Type: 284 Style: Standard Harmonic Angle: 125.500 Constant: 50321.7
Type: 285 Style: Standard Harmonic Angle: 120.300 Constant: 15096.5
Type: 286 Style: Standard Harmonic Angle: 114.300 Constant: 15096.5
Type: 308 Style: Standard Harmonic Angle: 118.400 Constant: 22644.7
Type: 309 Style: Standard Harmonic Angle: 119.600 Constant: 22644.7
Type: 310 Style: Standard Harmonic Angle: 120.000 Constant: 22644.7
Type: 311 Style: Standard Harmonic Angle: 115.900 Constant: 22644.7
Type: 312 Style: Standard Harmonic Angle: 126.100 Constant: 22644.7
Type: 313 Style: Standard Harmonic Angle: 127.600 Constant: 22644.7
Type: 314 Style: Standard Harmonic Angle: 126.500 Constant: 22644.7
Type: 315 Style: Standard Harmonic Angle: 126.300 Constant: 22644.7
Type: 316 Style: Standard Harmonic Angle: 112.000 Constant: 55353.8
Type: 318 Style: Standard Harmonic Angle: 111.000 Constant: 55353.8
Type: 319 Style: Standard Harmonic Angle: 111.000 Constant: 21638.3
Type: 352 Style: Charmm Angle: 115.000 Constant: 15096.5
UB Length: 2.3500 Constant: 20128.7
Type: 360 Style: Standard Harmonic Angle: 107.240 Constant: 22745.4
Type: 361 Style: Standard Harmonic Angle: 108.000 Constant: 20128.7
Type: 362 Style: Charmm Angle: 110.100 Constant: 17376.1
UB Length: 2.1790 Constant: 11337.5
Type: 363 Style: Standard Harmonic Angle: 115.000 Constant: 55353.8
Type: 364 Style: Standard Harmonic Angle: 106.000 Constant: 45289.5
Type: 365 Style: Standard Harmonic Angle: 96.000 Constant: 55353.8
Type: 366 Style: Charmm Angle: 100.000 Constant: 30193.0
UB Length: 2.5610 Constant: 4025.7
Type: 367 Style: Charmm Angle: 110.100 Constant: 16807.4
UB Length: 2.1790 Constant: 11337.5
Type: 368 Style: Standard Harmonic Angle: 108.200 Constant: 45289.5
Type: 369 Style: Standard Harmonic Angle: 108.400 Constant: 35225.2
Type: 370 Style: Standard Harmonic Angle: 109.700 Constant: 57869.9
Type: 372 Style: Standard Harmonic Angle: 109.000 Constant: 28935.0
Type: 373 Style: Standard Harmonic Angle: 110.000 Constant: 45289.5
Type: 374 Style: Standard Harmonic Angle: 108.400 Constant: 40257.3
Type: 375 Style: Standard Harmonic Angle: 108.000 Constant: 45289.5
Type: 383 Style: Standard Harmonic Angle: 110.000 Constant: 22644.7
Torsion Types
Type: 2 Style: Amber/Charmm/Gromos Cosine Series n: 0
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 3 Style: Amber/Charmm/Gromos Cosine Series n: 0
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 4 Style: Amber/Charmm/Gromos Cosine Series n: 0
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 5 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 50.3 m:3.0 d: 0.0000000
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 13 Style: Amber/Charmm/Gromos Cosine Series n: 2
Index 1 k: 478.1 m:2.0 d: 0.0000000
Index 2 k: 251.6 m:3.0 d: 0.0000000
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 14 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 151.0 m:3.0 d: 0.0000000
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 22 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 503.2 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 25 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 2616.7 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 33 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 402.6 m:3.0 d: 0.0000000
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 36 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 1509.6 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 39 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 7045.0 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 41 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 2012.9 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 52 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 5032.2 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 59 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 603.9 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 65 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 1006.4 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 76 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 704.5 m:1.0 d: 0.0000000
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 84 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 98.1 m:3.0 d: 0.0000000
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 87 Style: Amber/Charmm/Gromos Cosine Series n: 4
Index 1 k: 603.9 m:1.0 d: 3.1415927
Index 2 k: 50.3 m:2.0 d: 3.1415927
Index 3 k: 50.3 m:3.0 d: 3.1415927
Index 4 k: 0.0 m:6.0 d: 0.0000000
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 88 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 754.8 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 89 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 3019.3 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 90 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 1912.2 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 91 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 805.1 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 92 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 905.8 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 93 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 2818.0 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 96 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 301.9 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 97 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 1710.9 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 98 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 2314.8 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 100 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 4277.3 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 101 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 251.6 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 102 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 3522.5 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 103 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 100.6 m:1.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 104 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 8051.5 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 105 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 1811.6 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 106 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 452.9 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 118 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 1710.9 m:1.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 120 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 201.3 m:6.0 d: 0.0000000
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 128 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 151.0 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 129 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 5535.4 m:2.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 130 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 553.5 m:1.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 131 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 553.5 m:1.0 d: 0.0000000
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 132 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 503.2 m:1.0 d: 0.0000000
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 133 Style: Amber/Charmm/Gromos Cosine Series n: 2
Index 1 k: 352.3 m:3.0 d: 0.0000000
Index 2 k: 402.6 m:1.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 134 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 452.9 m:1.0 d: 0.0000000
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 135 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 100.6 m:3.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 136 Style: Amber/Charmm/Gromos Cosine Series n: 2
Index 1 k: 100.6 m:3.0 d: 0.0000000
Index 2 k: 553.5 m:1.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 137 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 100.6 m:1.0 d: 2.0943951
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 138 Style: Amber/Charmm/Gromos Cosine Series n: 4
Index 1 k: 100.6 m:4.0 d: 3.1415927
Index 2 k: 402.6 m:3.0 d: 3.1415927
Index 3 k: 201.3 m:2.0 d: 0.0000000
Index 4 k: 1258.0 m:1.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 139 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 98.1 m:1.0 d: 0.0000000
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 140 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 100.6 m:4.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 141 Style: Amber/Charmm/Gromos Cosine Series n: 2
Index 1 k: 100.6 m:4.0 d: 0.0000000
Index 2 k: 402.6 m:3.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 142 Style: Amber/Charmm/Gromos Cosine Series n: 4
Index 1 k: 201.3 m:6.0 d: 0.0000000
Index 2 k: 0.0 m:5.0 d: 0.0000000
Index 3 k: 0.0 m:4.0 d: 3.1415927
Index 4 k: 805.1 m:3.0 d: 0.0000000
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 143 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 1006.4 m:3.0 d: 0.0000000
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 144 Style: Amber/Charmm/Gromos Cosine Series n: 3
Index 1 k: 301.9 m:6.0 d: 0.0000000
Index 2 k: 0.0 m:5.0 d: 0.0000000
Index 3 k: 805.1 m:3.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 145 Style: Amber/Charmm/Gromos Cosine Series n: 5
Index 1 k: 301.9 m:5.0 d: 0.0000000
Index 2 k: 100.6 m:4.0 d: 0.0000000
Index 3 k: 0.0 m:3.0 d: 3.1415927
Index 4 k: 201.3 m:2.0 d: 0.0000000
Index 5 k: 956.1 m:1.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 146 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 1258.0 m:1.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 147 Style: Amber/Charmm/Gromos Cosine Series n: 3
Index 1 k: 251.6 m:3.0 d: 0.0000000
Index 2 k: 151.0 m:2.0 d: 3.1415927
Index 3 k: 754.8 m:1.0 d: 0.0000000
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 148 Style: Amber/Charmm/Gromos Cosine Series n: 2
Index 1 k: 402.6 m:3.0 d: 0.0000000
Index 2 k: 251.6 m:1.0 d: 0.0000000
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 149 Style: Amber/Charmm/Gromos Cosine Series n: 1
Index 1 k: 98.1 m:3.0 d: 3.1415927
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type: 150 Style: Amber/Charmm/Gromos Cosine Series n: 2
Index 1 k: 151.0 m:3.0 d: 0.0000000
Index 2 k: 0.0 m:1.0 d: 0.0000000
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Improper Torsion Types
Type: 5 Style: Harmonic Angle:0.0000 k 45289.5
Type: 11 Style: Harmonic Angle:0.0000 k 20128.7
Type: 12 Style: Harmonic Angle:0.0000 k 2012.9
Type: 23 Style: Harmonic Angle:0.0000 k 3019.3
Type: 24 Style: Harmonic Angle:0.0000 k 55353.8
Type: 25 Style: Harmonic Angle:0.0000 k 40257.3
Type: 26 Style: Harmonic Angle:0.0000 k 30193.0
Canonical ensemble
3-dimensional periodic box
Additional Center-of-Mass cutoff
Dual Cutoff Configurational-bias Monte Carlo
Coupled-decoupled Configurational-bias MC
Coulombic inter- and intra-molecular interactions
including the real-space terms up to half the shortest box length
Molecular mass for molecule type 1 is 1643.6970 g/mol
Calling initconf
Selected random number generator DX-1597-2-7 and single integer seed 1302002
Testing random number generator using the single integer seed
0.812479 0.687663 0.080298 0.200888 0.516914
10 million RNG sum (approximately 5 million): 4999978.2264809748
Box idim hinverse: 1 1 0.01000 0.00000 0.00000
Box idim hinverse: 1 2 0.00000 0.01000 0.00000
Box idim hinverse: 1 3 0.00000 0.00000 0.01000
Finished initconf
Energies exclusively from internal potentials
Nonbonded Force Field
Lennard-Jones 12-6 potential
u(r) = 4*epsilon[(sigma/r)^12 - (sigma/r)^6] - shift
Num. Atom(i) Num. Atom(j) sigma epsilon shift 1-4sig 1-4eps
12 CN1 12 CN1 3.3854 50.3217 0.0000 3.3854 50.3217
12 CN1 14 CN1T 3.3854 50.3217 0.0000 3.3854 50.3217
12 CN1 15 CN2 3.3854 50.3217 0.0000 3.3854 50.3217
12 CN1 16 CN3 3.3854 47.7393 0.0000 3.3854 47.7393
12 CN1 22 CN4 3.3854 43.5798 0.0000 3.3854 43.5798
12 CN1 23 CN5 3.3854 43.5798 0.0000 3.3854 43.5798
12 CN1 24 CN5G 3.3854 43.5798 0.0000 3.3854 43.5798
12 CN1 25 CN7 3.7195 22.5045 0.0000 3.3854 15.9131
12 CN1 26 CN7B 3.7195 22.5045 0.0000 3.3854 15.9131
12 CN1 30 CN8B 3.4834 37.6573 0.0000 3.3854 15.9131
12 CN1 71 HN1 1.8927 34.1298 0.0000 1.8927 34.1298
12 CN1 72 HN2 1.8927 34.1298 0.0000 1.8927 34.1298
12 CN1 73 HN3 2.6727 34.1298 0.0000 2.6727 34.1298
12 CN1 76 HN4 1.8927 34.1298 0.0000 1.8927 34.1298
12 CN1 77 HN5 1.8927 34.1298 0.0000 1.8927 34.1298
12 CN1 79 HN7 2.8687 23.6030 0.0000 2.8687 23.6030
12 CN1 80 HN8 2.8865 26.6277 0.0000 2.8865 26.6277
12 CN1 100 NN1 3.3409 71.1656 0.0000 3.3409 71.1656
12 CN1 102 NN2 3.3409 71.1656 0.0000 3.3409 71.1656
12 CN1 103 NN2B 3.3409 71.1656 0.0000 3.3409 71.1656
12 CN1 105 NN2G 3.3409 71.1656 0.0000 3.3409 71.1656
12 CN1 106 NN2U 3.3409 71.1656 0.0000 3.3409 71.1656
12 CN1 107 NN3 3.3409 71.1656 0.0000 3.3409 71.1656
12 CN1 108 NN3A 3.3409 71.1656 0.0000 3.3409 71.1656
12 CN1 109 NN3G 3.3409 71.1656 0.0000 3.3409 71.1656
12 CN1 111 NN4 3.3409 71.1656 0.0000 3.3409 71.1656
12 CN1 130 ON1 3.2072 55.1246 0.0000 3.2072 55.1246
12 CN1 131 ON1C 3.2072 55.1246 0.0000 3.2072 55.1246
12 CN1 132 ON2 3.2696 62.0611 0.0000 3.2696 62.0611
12 CN1 133 ON3 3.2072 55.1246 0.0000 3.2072 55.1246
12 CN1 134 ON4 3.2696 62.0611 0.0000 3.2696 62.0611
12 CN1 135 ON5 3.2696 62.0611 0.0000 3.2696 62.0611
12 CN1 137 ON6B 3.2696 62.0611 0.0000 3.2696 62.0611
12 CN1 141 P 3.6081 121.7119 0.0000 3.6081 121.7119
14 CN1T 14 CN1T 3.3854 50.3217 0.0000 3.3854 50.3217
14 CN1T 15 CN2 3.3854 50.3217 0.0000 3.3854 50.3217
14 CN1T 16 CN3 3.3854 47.7393 0.0000 3.3854 47.7393
14 CN1T 22 CN4 3.3854 43.5798 0.0000 3.3854 43.5798
14 CN1T 23 CN5 3.3854 43.5798 0.0000 3.3854 43.5798
14 CN1T 24 CN5G 3.3854 43.5798 0.0000 3.3854 43.5798
14 CN1T 25 CN7 3.7195 22.5045 0.0000 3.3854 15.9131
14 CN1T 26 CN7B 3.7195 22.5045 0.0000 3.3854 15.9131
14 CN1T 30 CN8B 3.4834 37.6573 0.0000 3.3854 15.9131
14 CN1T 71 HN1 1.8927 34.1298 0.0000 1.8927 34.1298
14 CN1T 72 HN2 1.8927 34.1298 0.0000 1.8927 34.1298
14 CN1T 73 HN3 2.6727 34.1298 0.0000 2.6727 34.1298
14 CN1T 76 HN4 1.8927 34.1298 0.0000 1.8927 34.1298
14 CN1T 77 HN5 1.8927 34.1298 0.0000 1.8927 34.1298
14 CN1T 79 HN7 2.8687 23.6030 0.0000 2.8687 23.6030
14 CN1T 80 HN8 2.8865 26.6277 0.0000 2.8865 26.6277
14 CN1T 100 NN1 3.3409 71.1656 0.0000 3.3409 71.1656
14 CN1T 102 NN2 3.3409 71.1656 0.0000 3.3409 71.1656
14 CN1T 103 NN2B 3.3409 71.1656 0.0000 3.3409 71.1656
14 CN1T 105 NN2G 3.3409 71.1656 0.0000 3.3409 71.1656
14 CN1T 106 NN2U 3.3409 71.1656 0.0000 3.3409 71.1656
14 CN1T 107 NN3 3.3409 71.1656 0.0000 3.3409 71.1656
14 CN1T 108 NN3A 3.3409 71.1656 0.0000 3.3409 71.1656
14 CN1T 109 NN3G 3.3409 71.1656 0.0000 3.3409 71.1656
14 CN1T 111 NN4 3.3409 71.1656 0.0000 3.3409 71.1656
14 CN1T 130 ON1 3.2072 55.1246 0.0000 3.2072 55.1246
14 CN1T 131 ON1C 3.2072 55.1246 0.0000 3.2072 55.1246
14 CN1T 132 ON2 3.2696 62.0611 0.0000 3.2696 62.0611
14 CN1T 133 ON3 3.2072 55.1246 0.0000 3.2072 55.1246
14 CN1T 134 ON4 3.2696 62.0611 0.0000 3.2696 62.0611
14 CN1T 135 ON5 3.2696 62.0611 0.0000 3.2696 62.0611
14 CN1T 137 ON6B 3.2696 62.0611 0.0000 3.2696 62.0611
14 CN1T 141 P 3.6081 121.7119 0.0000 3.6081 121.7119
15 CN2 15 CN2 3.3854 50.3217 0.0000 3.3854 50.3217
15 CN2 16 CN3 3.3854 47.7393 0.0000 3.3854 47.7393
15 CN2 22 CN4 3.3854 43.5798 0.0000 3.3854 43.5798
15 CN2 23 CN5 3.3854 43.5798 0.0000 3.3854 43.5798
15 CN2 24 CN5G 3.3854 43.5798 0.0000 3.3854 43.5798
15 CN2 25 CN7 3.7195 22.5045 0.0000 3.3854 15.9131
15 CN2 26 CN7B 3.7195 22.5045 0.0000 3.3854 15.9131
15 CN2 30 CN8B 3.4834 37.6573 0.0000 3.3854 15.9131
15 CN2 71 HN1 1.8927 34.1298 0.0000 1.8927 34.1298
15 CN2 72 HN2 1.8927 34.1298 0.0000 1.8927 34.1298
15 CN2 73 HN3 2.6727 34.1298 0.0000 2.6727 34.1298
15 CN2 76 HN4 1.8927 34.1298 0.0000 1.8927 34.1298
15 CN2 77 HN5 1.8927 34.1298 0.0000 1.8927 34.1298
15 CN2 79 HN7 2.8687 23.6030 0.0000 2.8687 23.6030
15 CN2 80 HN8 2.8865 26.6277 0.0000 2.8865 26.6277
15 CN2 100 NN1 3.3409 71.1656 0.0000 3.3409 71.1656
15 CN2 102 NN2 3.3409 71.1656 0.0000 3.3409 71.1656
15 CN2 103 NN2B 3.3409 71.1656 0.0000 3.3409 71.1656
15 CN2 105 NN2G 3.3409 71.1656 0.0000 3.3409 71.1656
15 CN2 106 NN2U 3.3409 71.1656 0.0000 3.3409 71.1656
15 CN2 107 NN3 3.3409 71.1656 0.0000 3.3409 71.1656
15 CN2 108 NN3A 3.3409 71.1656 0.0000 3.3409 71.1656
15 CN2 109 NN3G 3.3409 71.1656 0.0000 3.3409 71.1656
15 CN2 111 NN4 3.3409 71.1656 0.0000 3.3409 71.1656
15 CN2 130 ON1 3.2072 55.1246 0.0000 3.2072 55.1246
15 CN2 131 ON1C 3.2072 55.1246 0.0000 3.2072 55.1246
15 CN2 132 ON2 3.2696 62.0611 0.0000 3.2696 62.0611
15 CN2 133 ON3 3.2072 55.1246 0.0000 3.2072 55.1246
15 CN2 134 ON4 3.2696 62.0611 0.0000 3.2696 62.0611
15 CN2 135 ON5 3.2696 62.0611 0.0000 3.2696 62.0611
15 CN2 137 ON6B 3.2696 62.0611 0.0000 3.2696 62.0611
15 CN2 141 P 3.6081 121.7119 0.0000 3.6081 121.7119
16 CN3 16 CN3 3.3854 45.2895 0.0000 3.3854 45.2895
16 CN3 22 CN4 3.3854 41.3435 0.0000 3.3854 41.3435
16 CN3 23 CN5 3.3854 41.3435 0.0000 3.3854 41.3435
16 CN3 24 CN5G 3.3854 41.3435 0.0000 3.3854 41.3435
16 CN3 25 CN7 3.7195 21.3497 0.0000 3.3854 15.0965
16 CN3 26 CN7B 3.7195 21.3497 0.0000 3.3854 15.0965
16 CN3 30 CN8B 3.4834 35.7248 0.0000 3.3854 15.0965
16 CN3 71 HN1 1.8927 32.3784 0.0000 1.8927 32.3784
16 CN3 72 HN2 1.8927 32.3784 0.0000 1.8927 32.3784
16 CN3 73 HN3 2.6727 32.3784 0.0000 2.6727 32.3784
16 CN3 76 HN4 1.8927 32.3784 0.0000 1.8927 32.3784
16 CN3 77 HN5 1.8927 32.3784 0.0000 1.8927 32.3784
16 CN3 79 HN7 2.8687 22.3917 0.0000 2.8687 22.3917
16 CN3 80 HN8 2.8865 25.2613 0.0000 2.8865 25.2613
16 CN3 100 NN1 3.3409 67.5136 0.0000 3.3409 67.5136
16 CN3 102 NN2 3.3409 67.5136 0.0000 3.3409 67.5136
16 CN3 103 NN2B 3.3409 67.5136 0.0000 3.3409 67.5136
16 CN3 105 NN2G 3.3409 67.5136 0.0000 3.3409 67.5136
16 CN3 106 NN2U 3.3409 67.5136 0.0000 3.3409 67.5136
16 CN3 107 NN3 3.3409 67.5136 0.0000 3.3409 67.5136
16 CN3 108 NN3A 3.3409 67.5136 0.0000 3.3409 67.5136
16 CN3 109 NN3G 3.3409 67.5136 0.0000 3.3409 67.5136
16 CN3 111 NN4 3.3409 67.5136 0.0000 3.3409 67.5136
16 CN3 130 ON1 3.2072 52.2958 0.0000 3.2072 52.2958
16 CN3 131 ON1C 3.2072 52.2958 0.0000 3.2072 52.2958
16 CN3 132 ON2 3.2696 58.8763 0.0000 3.2696 58.8763
16 CN3 133 ON3 3.2072 52.2958 0.0000 3.2072 52.2958
16 CN3 134 ON4 3.2696 58.8763 0.0000 3.2696 58.8763
16 CN3 135 ON5 3.2696 58.8763 0.0000 3.2696 58.8763
16 CN3 137 ON6B 3.2696 58.8763 0.0000 3.2696 58.8763
16 CN3 141 P 3.6081 115.4660 0.0000 3.6081 115.4660
22 CN4 22 CN4 3.3854 37.7412 0.0000 3.3854 37.7412
22 CN4 23 CN5 3.3854 37.7412 0.0000 3.3854 37.7412
22 CN4 24 CN5G 3.3854 37.7412 0.0000 3.3854 37.7412
22 CN4 25 CN7 3.7195 19.4895 0.0000 3.3854 13.7812
22 CN4 26 CN7B 3.7195 19.4895 0.0000 3.3854 13.7812
22 CN4 30 CN8B 3.4834 32.6122 0.0000 3.3854 13.7812
22 CN4 71 HN1 1.8927 29.5573 0.0000 1.8927 29.5573
22 CN4 72 HN2 1.8927 29.5573 0.0000 1.8927 29.5573
22 CN4 73 HN3 2.6727 29.5573 0.0000 2.6727 29.5573
22 CN4 76 HN4 1.8927 29.5573 0.0000 1.8927 29.5573
22 CN4 77 HN5 1.8927 29.5573 0.0000 1.8927 29.5573
22 CN4 79 HN7 2.8687 20.4408 0.0000 2.8687 20.4408
22 CN4 80 HN8 2.8865 23.0603 0.0000 2.8865 23.0603
22 CN4 100 NN1 3.3409 61.6312 0.0000 3.3409 61.6312
22 CN4 102 NN2 3.3409 61.6312 0.0000 3.3409 61.6312
22 CN4 103 NN2B 3.3409 61.6312 0.0000 3.3409 61.6312
22 CN4 105 NN2G 3.3409 61.6312 0.0000 3.3409 61.6312
22 CN4 106 NN2U 3.3409 61.6312 0.0000 3.3409 61.6312
22 CN4 107 NN3 3.3409 61.6312 0.0000 3.3409 61.6312
22 CN4 108 NN3A 3.3409 61.6312 0.0000 3.3409 61.6312
22 CN4 109 NN3G 3.3409 61.6312 0.0000 3.3409 61.6312
22 CN4 111 NN4 3.3409 61.6312 0.0000 3.3409 61.6312
22 CN4 130 ON1 3.2072 47.7393 0.0000 3.2072 47.7393
22 CN4 131 ON1C 3.2072 47.7393 0.0000 3.2072 47.7393
22 CN4 132 ON2 3.2696 53.7465 0.0000 3.2696 53.7465
22 CN4 133 ON3 3.2072 47.7393 0.0000 3.2072 47.7393
22 CN4 134 ON4 3.2696 53.7465 0.0000 3.2696 53.7465
22 CN4 135 ON5 3.2696 53.7465 0.0000 3.2696 53.7465
22 CN4 137 ON6B 3.2696 53.7465 0.0000 3.2696 53.7465
22 CN4 141 P 3.6081 105.4056 0.0000 3.6081 105.4056
23 CN5 23 CN5 3.3854 37.7412 0.0000 3.3854 37.7412
23 CN5 24 CN5G 3.3854 37.7412 0.0000 3.3854 37.7412
23 CN5 25 CN7 3.7195 19.4895 0.0000 3.3854 13.7812
23 CN5 26 CN7B 3.7195 19.4895 0.0000 3.3854 13.7812
23 CN5 30 CN8B 3.4834 32.6122 0.0000 3.3854 13.7812
23 CN5 71 HN1 1.8927 29.5573 0.0000 1.8927 29.5573
23 CN5 72 HN2 1.8927 29.5573 0.0000 1.8927 29.5573
23 CN5 73 HN3 2.6727 29.5573 0.0000 2.6727 29.5573
23 CN5 76 HN4 1.8927 29.5573 0.0000 1.8927 29.5573
23 CN5 77 HN5 1.8927 29.5573 0.0000 1.8927 29.5573
23 CN5 79 HN7 2.8687 20.4408 0.0000 2.8687 20.4408
23 CN5 80 HN8 2.8865 23.0603 0.0000 2.8865 23.0603
23 CN5 100 NN1 3.3409 61.6312 0.0000 3.3409 61.6312
23 CN5 102 NN2 3.3409 61.6312 0.0000 3.3409 61.6312
23 CN5 103 NN2B 3.3409 61.6312 0.0000 3.3409 61.6312
23 CN5 105 NN2G 3.3409 61.6312 0.0000 3.3409 61.6312
23 CN5 106 NN2U 3.3409 61.6312 0.0000 3.3409 61.6312
23 CN5 107 NN3 3.3409 61.6312 0.0000 3.3409 61.6312
23 CN5 108 NN3A 3.3409 61.6312 0.0000 3.3409 61.6312
23 CN5 109 NN3G 3.3409 61.6312 0.0000 3.3409 61.6312
23 CN5 111 NN4 3.3409 61.6312 0.0000 3.3409 61.6312
23 CN5 130 ON1 3.2072 47.7393 0.0000 3.2072 47.7393
23 CN5 131 ON1C 3.2072 47.7393 0.0000 3.2072 47.7393
23 CN5 132 ON2 3.2696 53.7465 0.0000 3.2696 53.7465
23 CN5 133 ON3 3.2072 47.7393 0.0000 3.2072 47.7393
23 CN5 134 ON4 3.2696 53.7465 0.0000 3.2696 53.7465
23 CN5 135 ON5 3.2696 53.7465 0.0000 3.2696 53.7465
23 CN5 137 ON6B 3.2696 53.7465 0.0000 3.2696 53.7465
23 CN5 141 P 3.6081 105.4056 0.0000 3.6081 105.4056
24 CN5G 24 CN5G 3.3854 37.7412 0.0000 3.3854 37.7412
24 CN5G 25 CN7 3.7195 19.4895 0.0000 3.3854 13.7812
24 CN5G 26 CN7B 3.7195 19.4895 0.0000 3.3854 13.7812
24 CN5G 30 CN8B 3.4834 32.6122 0.0000 3.3854 13.7812
24 CN5G 71 HN1 1.8927 29.5573 0.0000 1.8927 29.5573
24 CN5G 72 HN2 1.8927 29.5573 0.0000 1.8927 29.5573
24 CN5G 73 HN3 2.6727 29.5573 0.0000 2.6727 29.5573
24 CN5G 76 HN4 1.8927 29.5573 0.0000 1.8927 29.5573
24 CN5G 77 HN5 1.8927 29.5573 0.0000 1.8927 29.5573
24 CN5G 79 HN7 2.8687 20.4408 0.0000 2.8687 20.4408
24 CN5G 80 HN8 2.8865 23.0603 0.0000 2.8865 23.0603
24 CN5G 100 NN1 3.3409 61.6312 0.0000 3.3409 61.6312
24 CN5G 102 NN2 3.3409 61.6312 0.0000 3.3409 61.6312
24 CN5G 103 NN2B 3.3409 61.6312 0.0000 3.3409 61.6312
24 CN5G 105 NN2G 3.3409 61.6312 0.0000 3.3409 61.6312
24 CN5G 106 NN2U 3.3409 61.6312 0.0000 3.3409 61.6312
24 CN5G 107 NN3 3.3409 61.6312 0.0000 3.3409 61.6312
24 CN5G 108 NN3A 3.3409 61.6312 0.0000 3.3409 61.6312
24 CN5G 109 NN3G 3.3409 61.6312 0.0000 3.3409 61.6312
24 CN5G 111 NN4 3.3409 61.6312 0.0000 3.3409 61.6312
24 CN5G 130 ON1 3.2072 47.7393 0.0000 3.2072 47.7393
24 CN5G 131 ON1C 3.2072 47.7393 0.0000 3.2072 47.7393
24 CN5G 132 ON2 3.2696 53.7465 0.0000 3.2696 53.7465
24 CN5G 133 ON3 3.2072 47.7393 0.0000 3.2072 47.7393
24 CN5G 134 ON4 3.2696 53.7465 0.0000 3.2696 53.7465
24 CN5G 135 ON5 3.2696 53.7465 0.0000 3.2696 53.7465
24 CN5G 137 ON6B 3.2696 53.7465 0.0000 3.2696 53.7465
24 CN5G 141 P 3.6081 105.4056 0.0000 3.6081 105.4056
25 CN7 25 CN7 4.0536 10.0643 0.0000 3.3854 5.0322
25 CN7 26 CN7B 4.0536 10.0643 0.0000 3.3854 5.0322
25 CN7 30 CN8B 3.8175 16.8408 0.0000 3.3854 5.0322
25 CN7 71 HN1 2.2268 15.2633 0.0000 1.8927 10.7928
25 CN7 72 HN2 2.2268 15.2633 0.0000 1.8927 10.7928
25 CN7 73 HN3 3.0068 15.2633 0.0000 2.6727 10.7928
25 CN7 76 HN4 2.2268 15.2633 0.0000 1.8927 10.7928
25 CN7 77 HN5 2.2268 15.2633 0.0000 1.8927 10.7928
25 CN7 79 HN7 3.2028 10.5556 0.0000 2.8687 7.4639
25 CN7 80 HN8 3.2206 11.9083 0.0000 2.8865 8.4204
25 CN7 100 NN1 3.6750 31.8262 0.0000 3.3409 22.5045
25 CN7 102 NN2 3.6750 31.8262 0.0000 3.3409 22.5045
25 CN7 103 NN2B 3.6750 31.8262 0.0000 3.3409 22.5045
25 CN7 105 NN2G 3.6750 31.8262 0.0000 3.3409 22.5045
25 CN7 106 NN2U 3.6750 31.8262 0.0000 3.3409 22.5045
25 CN7 107 NN3 3.6750 31.8262 0.0000 3.3409 22.5045
25 CN7 108 NN3A 3.6750 31.8262 0.0000 3.3409 22.5045
25 CN7 109 NN3G 3.6750 31.8262 0.0000 3.3409 22.5045
25 CN7 111 NN4 3.6750 31.8262 0.0000 3.3409 22.5045
25 CN7 130 ON1 3.5413 24.6525 0.0000 3.2072 17.4319
25 CN7 131 ON1C 3.5413 24.6525 0.0000 3.2072 17.4319
25 CN7 132 ON2 3.6037 27.7546 0.0000 3.2696 19.6254
25 CN7 133 ON3 3.5413 24.6525 0.0000 3.2072 17.4319
25 CN7 134 ON4 3.6037 27.7546 0.0000 3.2696 19.6254
25 CN7 135 ON5 3.6037 27.7546 0.0000 3.2696 19.6254
25 CN7 137 ON6B 3.6037 27.7546 0.0000 3.2696 19.6254
25 CN7 141 P 3.9422 54.4312 0.0000 3.6081 38.4887
26 CN7B 26 CN7B 4.0536 10.0643 0.0000 3.3854 5.0322
26 CN7B 30 CN8B 3.8175 16.8408 0.0000 3.3854 5.0322
26 CN7B 71 HN1 2.2268 15.2633 0.0000 1.8927 10.7928
26 CN7B 72 HN2 2.2268 15.2633 0.0000 1.8927 10.7928
26 CN7B 73 HN3 3.0068 15.2633 0.0000 2.6727 10.7928
26 CN7B 76 HN4 2.2268 15.2633 0.0000 1.8927 10.7928
26 CN7B 77 HN5 2.2268 15.2633 0.0000 1.8927 10.7928
26 CN7B 79 HN7 3.2028 10.5556 0.0000 2.8687 7.4639
26 CN7B 80 HN8 3.2206 11.9083 0.0000 2.8865 8.4204
26 CN7B 100 NN1 3.6750 31.8262 0.0000 3.3409 22.5045
26 CN7B 102 NN2 3.6750 31.8262 0.0000 3.3409 22.5045
26 CN7B 103 NN2B 3.6750 31.8262 0.0000 3.3409 22.5045
26 CN7B 105 NN2G 3.6750 31.8262 0.0000 3.3409 22.5045
26 CN7B 106 NN2U 3.6750 31.8262 0.0000 3.3409 22.5045
26 CN7B 107 NN3 3.6750 31.8262 0.0000 3.3409 22.5045
26 CN7B 108 NN3A 3.6750 31.8262 0.0000 3.3409 22.5045
26 CN7B 109 NN3G 3.6750 31.8262 0.0000 3.3409 22.5045
26 CN7B 111 NN4 3.6750 31.8262 0.0000 3.3409 22.5045
26 CN7B 130 ON1 3.5413 24.6525 0.0000 3.2072 17.4319
26 CN7B 131 ON1C 3.5413 24.6525 0.0000 3.2072 17.4319
26 CN7B 132 ON2 3.6037 27.7546 0.0000 3.2696 19.6254
26 CN7B 133 ON3 3.5413 24.6525 0.0000 3.2072 17.4319
26 CN7B 134 ON4 3.6037 27.7546 0.0000 3.2696 19.6254
26 CN7B 135 ON5 3.6037 27.7546 0.0000 3.2696 19.6254
26 CN7B 137 ON6B 3.6037 27.7546 0.0000 3.2696 19.6254
26 CN7B 141 P 3.9422 54.4312 0.0000 3.6081 38.4887
30 CN8B 30 CN8B 3.5814 28.1801 0.0000 3.3854 5.0322
30 CN8B 71 HN1 1.9907 25.5404 0.0000 1.8927 10.7928
30 CN8B 72 HN2 1.9907 25.5404 0.0000 1.8927 10.7928
30 CN8B 73 HN3 2.7707 25.5404 0.0000 2.6727 10.7928
30 CN8B 76 HN4 1.9907 25.5404 0.0000 1.8927 10.7928
30 CN8B 77 HN5 1.9907 25.5404 0.0000 1.8927 10.7928
30 CN8B 79 HN7 2.9667 17.6628 0.0000 2.8687 7.4639
30 CN8B 80 HN8 2.9845 19.9264 0.0000 2.8865 8.4204
30 CN8B 100 NN1 3.4389 53.2554 0.0000 3.3409 22.5045
30 CN8B 102 NN2 3.4389 53.2554 0.0000 3.3409 22.5045
30 CN8B 103 NN2B 3.4389 53.2554 0.0000 3.3409 22.5045
30 CN8B 105 NN2G 3.4389 53.2554 0.0000 3.3409 22.5045
30 CN8B 106 NN2U 3.4389 53.2554 0.0000 3.3409 22.5045
30 CN8B 107 NN3 3.4389 53.2554 0.0000 3.3409 22.5045
30 CN8B 108 NN3A 3.4389 53.2554 0.0000 3.3409 22.5045
30 CN8B 109 NN3G 3.4389 53.2554 0.0000 3.3409 22.5045
30 CN8B 111 NN4 3.4389 53.2554 0.0000 3.3409 22.5045
30 CN8B 130 ON1 3.3052 41.2515 0.0000 3.2072 17.4319
30 CN8B 131 ON1C 3.3052 41.2515 0.0000 3.2072 17.4319
30 CN8B 132 ON2 3.3676 46.4423 0.0000 3.2696 19.6254
30 CN8B 133 ON3 3.3052 41.2515 0.0000 3.2072 17.4319
30 CN8B 134 ON4 3.3676 46.4423 0.0000 3.2696 19.6254
30 CN8B 135 ON5 3.3676 46.4423 0.0000 3.2696 19.6254
30 CN8B 137 ON6B 3.3676 46.4423 0.0000 3.2696 19.6254
30 CN8B 141 P 3.7061 91.0808 0.0000 3.6081 38.4887
71 HN1 71 HN1 0.4000 23.1480 0.0000 0.4000 23.1480
71 HN1 72 HN2 0.4000 23.1480 0.0000 0.4000 23.1480
71 HN1 73 HN3 1.1800 23.1480 0.0000 1.1800 23.1480
71 HN1 76 HN4 0.4000 23.1480 0.0000 0.4000 23.1480
71 HN1 77 HN5 0.4000 23.1480 0.0000 0.4000 23.1480
71 HN1 79 HN7 1.3760 16.0083 0.0000 1.3760 16.0083
71 HN1 80 HN8 1.3938 18.0598 0.0000 1.3938 18.0598
71 HN1 100 NN1 1.8482 48.2668 0.0000 1.8482 48.2668
71 HN1 102 NN2 1.8482 48.2668 0.0000 1.8482 48.2668
71 HN1 103 NN2B 1.8482 48.2668 0.0000 1.8482 48.2668
71 HN1 105 NN2G 1.8482 48.2668 0.0000 1.8482 48.2668
71 HN1 106 NN2U 1.8482 48.2668 0.0000 1.8482 48.2668
71 HN1 107 NN3 1.8482 48.2668 0.0000 1.8482 48.2668
71 HN1 108 NN3A 1.8482 48.2668 0.0000 1.8482 48.2668
71 HN1 109 NN3G 1.8482 48.2668 0.0000 1.8482 48.2668
71 HN1 111 NN4 1.8482 48.2668 0.0000 1.8482 48.2668
71 HN1 130 ON1 1.7145 37.3873 0.0000 1.7145 37.3873
71 HN1 131 ON1C 1.7145 37.3873 0.0000 1.7145 37.3873
71 HN1 132 ON2 1.7769 42.0919 0.0000 1.7769 42.0919
71 HN1 133 ON3 1.7145 37.3873 0.0000 1.7145 37.3873
71 HN1 134 ON4 1.7769 42.0919 0.0000 1.7769 42.0919
71 HN1 135 ON5 1.7769 42.0919 0.0000 1.7769 42.0919
71 HN1 137 ON6B 1.7769 42.0919 0.0000 1.7769 42.0919
71 HN1 141 P 2.1154 82.5490 0.0000 2.1154 82.5490
72 HN2 72 HN2 0.4000 23.1480 0.0000 0.4000 23.1480
72 HN2 73 HN3 1.1800 23.1480 0.0000 1.1800 23.1480
72 HN2 76 HN4 0.4000 23.1480 0.0000 0.4000 23.1480
72 HN2 77 HN5 0.4000 23.1480 0.0000 0.4000 23.1480
72 HN2 79 HN7 1.3760 16.0083 0.0000 1.3760 16.0083
72 HN2 80 HN8 1.3938 18.0598 0.0000 1.3938 18.0598
72 HN2 100 NN1 1.8482 48.2668 0.0000 1.8482 48.2668
72 HN2 102 NN2 1.8482 48.2668 0.0000 1.8482 48.2668
72 HN2 103 NN2B 1.8482 48.2668 0.0000 1.8482 48.2668
72 HN2 105 NN2G 1.8482 48.2668 0.0000 1.8482 48.2668
72 HN2 106 NN2U 1.8482 48.2668 0.0000 1.8482 48.2668
72 HN2 107 NN3 1.8482 48.2668 0.0000 1.8482 48.2668
72 HN2 108 NN3A 1.8482 48.2668 0.0000 1.8482 48.2668
72 HN2 109 NN3G 1.8482 48.2668 0.0000 1.8482 48.2668
72 HN2 111 NN4 1.8482 48.2668 0.0000 1.8482 48.2668
72 HN2 130 ON1 1.7145 37.3873 0.0000 1.7145 37.3873
72 HN2 131 ON1C 1.7145 37.3873 0.0000 1.7145 37.3873
72 HN2 132 ON2 1.7769 42.0919 0.0000 1.7769 42.0919
72 HN2 133 ON3 1.7145 37.3873 0.0000 1.7145 37.3873
72 HN2 134 ON4 1.7769 42.0919 0.0000 1.7769 42.0919
72 HN2 135 ON5 1.7769 42.0919 0.0000 1.7769 42.0919
72 HN2 137 ON6B 1.7769 42.0919 0.0000 1.7769 42.0919
72 HN2 141 P 2.1154 82.5490 0.0000 2.1154 82.5490
73 HN3 73 HN3 1.9600 23.1480 0.0000 1.9600 23.1480
73 HN3 76 HN4 1.1800 23.1480 0.0000 1.1800 23.1480
73 HN3 77 HN5 1.1800 23.1480 0.0000 1.1800 23.1480
73 HN3 79 HN7 2.1560 16.0083 0.0000 2.1560 16.0083
73 HN3 80 HN8 2.1738 18.0598 0.0000 2.1738 18.0598
73 HN3 100 NN1 2.6282 48.2668 0.0000 2.6282 48.2668
73 HN3 102 NN2 2.6282 48.2668 0.0000 2.6282 48.2668
73 HN3 103 NN2B 2.6282 48.2668 0.0000 2.6282 48.2668
73 HN3 105 NN2G 2.6282 48.2668 0.0000 2.6282 48.2668
73 HN3 106 NN2U 2.6282 48.2668 0.0000 2.6282 48.2668
73 HN3 107 NN3 2.6282 48.2668 0.0000 2.6282 48.2668
73 HN3 108 NN3A 2.6282 48.2668 0.0000 2.6282 48.2668
73 HN3 109 NN3G 2.6282 48.2668 0.0000 2.6282 48.2668
73 HN3 111 NN4 2.6282 48.2668 0.0000 2.6282 48.2668
73 HN3 130 ON1 2.4945 37.3873 0.0000 2.4945 37.3873
73 HN3 131 ON1C 2.4945 37.3873 0.0000 2.4945 37.3873
73 HN3 132 ON2 2.5569 42.0919 0.0000 2.5569 42.0919
73 HN3 133 ON3 2.4945 37.3873 0.0000 2.4945 37.3873
73 HN3 134 ON4 2.5569 42.0919 0.0000 2.5569 42.0919
73 HN3 135 ON5 2.5569 42.0919 0.0000 2.5569 42.0919
73 HN3 137 ON6B 2.5569 42.0919 0.0000 2.5569 42.0919
73 HN3 141 P 2.8954 82.5490 0.0000 2.8954 82.5490
76 HN4 76 HN4 0.4000 23.1480 0.0000 0.4000 23.1480
76 HN4 77 HN5 0.4000 23.1480 0.0000 0.4000 23.1480
76 HN4 79 HN7 1.3760 16.0083 0.0000 1.3760 16.0083
76 HN4 80 HN8 1.3938 18.0598 0.0000 1.3938 18.0598
76 HN4 100 NN1 1.8482 48.2668 0.0000 1.8482 48.2668
76 HN4 102 NN2 1.8482 48.2668 0.0000 1.8482 48.2668
76 HN4 103 NN2B 1.8482 48.2668 0.0000 1.8482 48.2668
76 HN4 105 NN2G 1.8482 48.2668 0.0000 1.8482 48.2668
76 HN4 106 NN2U 1.8482 48.2668 0.0000 1.8482 48.2668
76 HN4 107 NN3 1.8482 48.2668 0.0000 1.8482 48.2668
76 HN4 108 NN3A 1.8482 48.2668 0.0000 1.8482 48.2668
76 HN4 109 NN3G 1.8482 48.2668 0.0000 1.8482 48.2668
76 HN4 111 NN4 1.8482 48.2668 0.0000 1.8482 48.2668
76 HN4 130 ON1 1.7145 37.3873 0.0000 1.7145 37.3873
76 HN4 131 ON1C 1.7145 37.3873 0.0000 1.7145 37.3873
76 HN4 132 ON2 1.7769 42.0919 0.0000 1.7769 42.0919
76 HN4 133 ON3 1.7145 37.3873 0.0000 1.7145 37.3873
76 HN4 134 ON4 1.7769 42.0919 0.0000 1.7769 42.0919
76 HN4 135 ON5 1.7769 42.0919 0.0000 1.7769 42.0919
76 HN4 137 ON6B 1.7769 42.0919 0.0000 1.7769 42.0919
76 HN4 141 P 2.1154 82.5490 0.0000 2.1154 82.5490
77 HN5 77 HN5 0.4000 23.1480 0.0000 0.4000 23.1480
77 HN5 79 HN7 1.3760 16.0083 0.0000 1.3760 16.0083
77 HN5 80 HN8 1.3938 18.0598 0.0000 1.3938 18.0598
77 HN5 100 NN1 1.8482 48.2668 0.0000 1.8482 48.2668
77 HN5 102 NN2 1.8482 48.2668 0.0000 1.8482 48.2668
77 HN5 103 NN2B 1.8482 48.2668 0.0000 1.8482 48.2668
77 HN5 105 NN2G 1.8482 48.2668 0.0000 1.8482 48.2668
77 HN5 106 NN2U 1.8482 48.2668 0.0000 1.8482 48.2668
77 HN5 107 NN3 1.8482 48.2668 0.0000 1.8482 48.2668
77 HN5 108 NN3A 1.8482 48.2668 0.0000 1.8482 48.2668
77 HN5 109 NN3G 1.8482 48.2668 0.0000 1.8482 48.2668
77 HN5 111 NN4 1.8482 48.2668 0.0000 1.8482 48.2668
77 HN5 130 ON1 1.7145 37.3873 0.0000 1.7145 37.3873
77 HN5 131 ON1C 1.7145 37.3873 0.0000 1.7145 37.3873
77 HN5 132 ON2 1.7769 42.0919 0.0000 1.7769 42.0919
77 HN5 133 ON3 1.7145 37.3873 0.0000 1.7145 37.3873
77 HN5 134 ON4 1.7769 42.0919 0.0000 1.7769 42.0919
77 HN5 135 ON5 1.7769 42.0919 0.0000 1.7769 42.0919
77 HN5 137 ON6B 1.7769 42.0919 0.0000 1.7769 42.0919
77 HN5 141 P 2.1154 82.5490 0.0000 2.1154 82.5490
79 HN7 79 HN7 2.3520 11.0708 0.0000 2.3520 11.0708
79 HN7 80 HN8 2.3698 12.4895 0.0000 2.3698 12.4895
79 HN7 100 NN1 2.8241 33.3796 0.0000 2.8241 33.3796
79 HN7 102 NN2 2.8241 33.3796 0.0000 2.8241 33.3796
79 HN7 103 NN2B 2.8241 33.3796 0.0000 2.8241 33.3796
79 HN7 105 NN2G 2.8241 33.3796 0.0000 2.8241 33.3796
79 HN7 106 NN2U 2.8241 33.3796 0.0000 2.8241 33.3796
79 HN7 107 NN3 2.8241 33.3796 0.0000 2.8241 33.3796
79 HN7 108 NN3A 2.8241 33.3796 0.0000 2.8241 33.3796
79 HN7 109 NN3G 2.8241 33.3796 0.0000 2.8241 33.3796
79 HN7 111 NN4 2.8241 33.3796 0.0000 2.8241 33.3796
79 HN7 130 ON1 2.6905 25.8557 0.0000 2.6905 25.8557
79 HN7 131 ON1C 2.6905 25.8557 0.0000 2.6905 25.8557
79 HN7 132 ON2 2.7529 29.1092 0.0000 2.7529 29.1092
79 HN7 133 ON3 2.6905 25.8557 0.0000 2.6905 25.8557
79 HN7 134 ON4 2.7529 29.1092 0.0000 2.7529 29.1092
79 HN7 135 ON5 2.7529 29.1092 0.0000 2.7529 29.1092
79 HN7 137 ON6B 2.7529 29.1092 0.0000 2.7529 29.1092
79 HN7 141 P 3.0914 57.0879 0.0000 3.0914 57.0879
80 HN8 80 HN8 2.3876 14.0901 0.0000 2.3876 14.0901
80 HN8 100 NN1 2.8420 37.6573 0.0000 2.8420 37.6573
80 HN8 102 NN2 2.8420 37.6573 0.0000 2.8420 37.6573
80 HN8 103 NN2B 2.8420 37.6573 0.0000 2.8420 37.6573
80 HN8 105 NN2G 2.8420 37.6573 0.0000 2.8420 37.6573
80 HN8 106 NN2U 2.8420 37.6573 0.0000 2.8420 37.6573
80 HN8 107 NN3 2.8420 37.6573 0.0000 2.8420 37.6573
80 HN8 108 NN3A 2.8420 37.6573 0.0000 2.8420 37.6573
80 HN8 109 NN3G 2.8420 37.6573 0.0000 2.8420 37.6573
80 HN8 111 NN4 2.8420 37.6573 0.0000 2.8420 37.6573
80 HN8 130 ON1 2.7083 29.1692 0.0000 2.7083 29.1692
80 HN8 131 ON1C 2.7083 29.1692 0.0000 2.7083 29.1692
80 HN8 132 ON2 2.7707 32.8397 0.0000 2.7707 32.8397
80 HN8 133 ON3 2.7083 29.1692 0.0000 2.7083 29.1692
80 HN8 134 ON4 2.7707 32.8397 0.0000 2.7707 32.8397
80 HN8 135 ON5 2.7707 32.8397 0.0000 2.7707 32.8397
80 HN8 137 ON6B 2.7707 32.8397 0.0000 2.7707 32.8397
80 HN8 141 P 3.1092 64.4039 0.0000 3.1092 64.4039
100 NN1 100 NN1 3.2963 100.6433 0.0000 3.2963 100.6433
100 NN1 102 NN2 3.2963 100.6433 0.0000 3.2963 100.6433
100 NN1 103 NN2B 3.2963 100.6433 0.0000 3.2963 100.6433
100 NN1 105 NN2G 3.2963 100.6433 0.0000 3.2963 100.6433
100 NN1 106 NN2U 3.2963 100.6433 0.0000 3.2963 100.6433
100 NN1 107 NN3 3.2963 100.6433 0.0000 3.2963 100.6433
100 NN1 108 NN3A 3.2963 100.6433 0.0000 3.2963 100.6433
100 NN1 109 NN3G 3.2963 100.6433 0.0000 3.2963 100.6433
100 NN1 111 NN4 3.2963 100.6433 0.0000 3.2963 100.6433
100 NN1 130 ON1 3.1627 77.9580 0.0000 3.1627 77.9580
100 NN1 131 ON1C 3.1627 77.9580 0.0000 3.1627 77.9580
100 NN1 132 ON2 3.2251 87.7677 0.0000 3.2251 87.7677
100 NN1 133 ON3 3.1627 77.9580 0.0000 3.1627 77.9580
100 NN1 134 ON4 3.2251 87.7677 0.0000 3.2251 87.7677
100 NN1 135 ON5 3.2251 87.7677 0.0000 3.2251 87.7677
100 NN1 137 ON6B 3.2251 87.7677 0.0000 3.2251 87.7677
100 NN1 141 P 3.5636 172.1266 0.0000 3.5636 172.1266
102 NN2 102 NN2 3.2963 100.6433 0.0000 3.2963 100.6433
102 NN2 103 NN2B 3.2963 100.6433 0.0000 3.2963 100.6433
102 NN2 105 NN2G 3.2963 100.6433 0.0000 3.2963 100.6433
102 NN2 106 NN2U 3.2963 100.6433 0.0000 3.2963 100.6433
102 NN2 107 NN3 3.2963 100.6433 0.0000 3.2963 100.6433
102 NN2 108 NN3A 3.2963 100.6433 0.0000 3.2963 100.6433
102 NN2 109 NN3G 3.2963 100.6433 0.0000 3.2963 100.6433
102 NN2 111 NN4 3.2963 100.6433 0.0000 3.2963 100.6433
102 NN2 130 ON1 3.1627 77.9580 0.0000 3.1627 77.9580
102 NN2 131 ON1C 3.1627 77.9580 0.0000 3.1627 77.9580
102 NN2 132 ON2 3.2251 87.7677 0.0000 3.2251 87.7677
102 NN2 133 ON3 3.1627 77.9580 0.0000 3.1627 77.9580
102 NN2 134 ON4 3.2251 87.7677 0.0000 3.2251 87.7677
102 NN2 135 ON5 3.2251 87.7677 0.0000 3.2251 87.7677
102 NN2 137 ON6B 3.2251 87.7677 0.0000 3.2251 87.7677
102 NN2 141 P 3.5636 172.1266 0.0000 3.5636 172.1266
103 NN2B 103 NN2B 3.2963 100.6433 0.0000 3.2963 100.6433
103 NN2B 105 NN2G 3.2963 100.6433 0.0000 3.2963 100.6433
103 NN2B 106 NN2U 3.2963 100.6433 0.0000 3.2963 100.6433
103 NN2B 107 NN3 3.2963 100.6433 0.0000 3.2963 100.6433
103 NN2B 108 NN3A 3.2963 100.6433 0.0000 3.2963 100.6433
103 NN2B 109 NN3G 3.2963 100.6433 0.0000 3.2963 100.6433
103 NN2B 111 NN4 3.2963 100.6433 0.0000 3.2963 100.6433
103 NN2B 130 ON1 3.1627 77.9580 0.0000 3.1627 77.9580
103 NN2B 131 ON1C 3.1627 77.9580 0.0000 3.1627 77.9580
103 NN2B 132 ON2 3.2251 87.7677 0.0000 3.2251 87.7677
103 NN2B 133 ON3 3.1627 77.9580 0.0000 3.1627 77.9580
103 NN2B 134 ON4 3.2251 87.7677 0.0000 3.2251 87.7677
103 NN2B 135 ON5 3.2251 87.7677 0.0000 3.2251 87.7677
103 NN2B 137 ON6B 3.2251 87.7677 0.0000 3.2251 87.7677
103 NN2B 141 P 3.5636 172.1266 0.0000 3.5636 172.1266
105 NN2G 105 NN2G 3.2963 100.6433 0.0000 3.2963 100.6433
105 NN2G 106 NN2U 3.2963 100.6433 0.0000 3.2963 100.6433
105 NN2G 107 NN3 3.2963 100.6433 0.0000 3.2963 100.6433
105 NN2G 108 NN3A 3.2963 100.6433 0.0000 3.2963 100.6433
105 NN2G 109 NN3G 3.2963 100.6433 0.0000 3.2963 100.6433
105 NN2G 111 NN4 3.2963 100.6433 0.0000 3.2963 100.6433
105 NN2G 130 ON1 3.1627 77.9580 0.0000 3.1627 77.9580
105 NN2G 131 ON1C 3.1627 77.9580 0.0000 3.1627 77.9580
105 NN2G 132 ON2 3.2251 87.7677 0.0000 3.2251 87.7677
105 NN2G 133 ON3 3.1627 77.9580 0.0000 3.1627 77.9580
105 NN2G 134 ON4 3.2251 87.7677 0.0000 3.2251 87.7677
105 NN2G 135 ON5 3.2251 87.7677 0.0000 3.2251 87.7677
105 NN2G 137 ON6B 3.2251 87.7677 0.0000 3.2251 87.7677
105 NN2G 141 P 3.5636 172.1266 0.0000 3.5636 172.1266
106 NN2U 106 NN2U 3.2963 100.6433 0.0000 3.2963 100.6433
106 NN2U 107 NN3 3.2963 100.6433 0.0000 3.2963 100.6433
106 NN2U 108 NN3A 3.2963 100.6433 0.0000 3.2963 100.6433
106 NN2U 109 NN3G 3.2963 100.6433 0.0000 3.2963 100.6433
106 NN2U 111 NN4 3.2963 100.6433 0.0000 3.2963 100.6433
106 NN2U 130 ON1 3.1627 77.9580 0.0000 3.1627 77.9580
106 NN2U 131 ON1C 3.1627 77.9580 0.0000 3.1627 77.9580
106 NN2U 132 ON2 3.2251 87.7677 0.0000 3.2251 87.7677
106 NN2U 133 ON3 3.1627 77.9580 0.0000 3.1627 77.9580
106 NN2U 134 ON4 3.2251 87.7677 0.0000 3.2251 87.7677
106 NN2U 135 ON5 3.2251 87.7677 0.0000 3.2251 87.7677
106 NN2U 137 ON6B 3.2251 87.7677 0.0000 3.2251 87.7677
106 NN2U 141 P 3.5636 172.1266 0.0000 3.5636 172.1266
107 NN3 107 NN3 3.2963 100.6433 0.0000 3.2963 100.6433
107 NN3 108 NN3A 3.2963 100.6433 0.0000 3.2963 100.6433
107 NN3 109 NN3G 3.2963 100.6433 0.0000 3.2963 100.6433
107 NN3 111 NN4 3.2963 100.6433 0.0000 3.2963 100.6433
107 NN3 130 ON1 3.1627 77.9580 0.0000 3.1627 77.9580
107 NN3 131 ON1C 3.1627 77.9580 0.0000 3.1627 77.9580
107 NN3 132 ON2 3.2251 87.7677 0.0000 3.2251 87.7677
107 NN3 133 ON3 3.1627 77.9580 0.0000 3.1627 77.9580
107 NN3 134 ON4 3.2251 87.7677 0.0000 3.2251 87.7677
107 NN3 135 ON5 3.2251 87.7677 0.0000 3.2251 87.7677
107 NN3 137 ON6B 3.2251 87.7677 0.0000 3.2251 87.7677
107 NN3 141 P 3.5636 172.1266 0.0000 3.5636 172.1266
108 NN3A 108 NN3A 3.2963 100.6433 0.0000 3.2963 100.6433
108 NN3A 109 NN3G 3.2963 100.6433 0.0000 3.2963 100.6433
108 NN3A 111 NN4 3.2963 100.6433 0.0000 3.2963 100.6433
108 NN3A 130 ON1 3.1627 77.9580 0.0000 3.1627 77.9580
108 NN3A 131 ON1C 3.1627 77.9580 0.0000 3.1627 77.9580
108 NN3A 132 ON2 3.2251 87.7677 0.0000 3.2251 87.7677
108 NN3A 133 ON3 3.1627 77.9580 0.0000 3.1627 77.9580
108 NN3A 134 ON4 3.2251 87.7677 0.0000 3.2251 87.7677
108 NN3A 135 ON5 3.2251 87.7677 0.0000 3.2251 87.7677
108 NN3A 137 ON6B 3.2251 87.7677 0.0000 3.2251 87.7677
108 NN3A 141 P 3.5636 172.1266 0.0000 3.5636 172.1266
109 NN3G 109 NN3G 3.2963 100.6433 0.0000 3.2963 100.6433
109 NN3G 111 NN4 3.2963 100.6433 0.0000 3.2963 100.6433
109 NN3G 130 ON1 3.1627 77.9580 0.0000 3.1627 77.9580
109 NN3G 131 ON1C 3.1627 77.9580 0.0000 3.1627 77.9580
109 NN3G 132 ON2 3.2251 87.7677 0.0000 3.2251 87.7677
109 NN3G 133 ON3 3.1627 77.9580 0.0000 3.1627 77.9580
109 NN3G 134 ON4 3.2251 87.7677 0.0000 3.2251 87.7677
109 NN3G 135 ON5 3.2251 87.7677 0.0000 3.2251 87.7677
109 NN3G 137 ON6B 3.2251 87.7677 0.0000 3.2251 87.7677
109 NN3G 141 P 3.5636 172.1266 0.0000 3.5636 172.1266
111 NN4 111 NN4 3.2963 100.6433 0.0000 3.2963 100.6433
111 NN4 130 ON1 3.1627 77.9580 0.0000 3.1627 77.9580
111 NN4 131 ON1C 3.1627 77.9580 0.0000 3.1627 77.9580
111 NN4 132 ON2 3.2251 87.7677 0.0000 3.2251 87.7677
111 NN4 133 ON3 3.1627 77.9580 0.0000 3.1627 77.9580
111 NN4 134 ON4 3.2251 87.7677 0.0000 3.2251 87.7677
111 NN4 135 ON5 3.2251 87.7677 0.0000 3.2251 87.7677
111 NN4 137 ON6B 3.2251 87.7677 0.0000 3.2251 87.7677
111 NN4 141 P 3.5636 172.1266 0.0000 3.5636 172.1266
130 ON1 130 ON1 3.0291 60.3860 0.0000 3.0291 60.3860
130 ON1 131 ON1C 3.0291 60.3860 0.0000 3.0291 60.3860
130 ON1 132 ON2 3.0914 67.9845 0.0000 3.0914 67.9845
130 ON1 133 ON3 3.0291 60.3860 0.0000 3.0291 60.3860
130 ON1 134 ON4 3.0914 67.9845 0.0000 3.0914 67.9845
130 ON1 135 ON5 3.0914 67.9845 0.0000 3.0914 67.9845
130 ON1 137 ON6B 3.0914 67.9845 0.0000 3.0914 67.9845
130 ON1 141 P 3.4300 133.3287 0.0000 3.4300 133.3287
131 ON1C 131 ON1C 3.0291 60.3860 0.0000 3.0291 60.3860
131 ON1C 132 ON2 3.0914 67.9845 0.0000 3.0914 67.9845
131 ON1C 133 ON3 3.0291 60.3860 0.0000 3.0291 60.3860
131 ON1C 134 ON4 3.0914 67.9845 0.0000 3.0914 67.9845
131 ON1C 135 ON5 3.0914 67.9845 0.0000 3.0914 67.9845
131 ON1C 137 ON6B 3.0914 67.9845 0.0000 3.0914 67.9845
131 ON1C 141 P 3.4300 133.3287 0.0000 3.4300 133.3287
132 ON2 132 ON2 3.1538 76.5392 0.0000 3.1538 76.5392
132 ON2 133 ON3 3.0914 67.9845 0.0000 3.0914 67.9845
132 ON2 134 ON4 3.1538 76.5392 0.0000 3.1538 76.5392
132 ON2 135 ON5 3.1538 76.5392 0.0000 3.1538 76.5392
132 ON2 137 ON6B 3.1538 76.5392 0.0000 3.1538 76.5392
132 ON2 141 P 3.4923 150.1058 0.0000 3.4923 150.1058
133 ON3 133 ON3 3.0291 60.3860 0.0000 3.0291 60.3860
133 ON3 134 ON4 3.0914 67.9845 0.0000 3.0914 67.9845
133 ON3 135 ON5 3.0914 67.9845 0.0000 3.0914 67.9845
133 ON3 137 ON6B 3.0914 67.9845 0.0000 3.0914 67.9845
133 ON3 141 P 3.4300 133.3287 0.0000 3.4300 133.3287
134 ON4 134 ON4 3.1538 76.5392 0.0000 3.1538 76.5392
134 ON4 135 ON5 3.1538 76.5392 0.0000 3.1538 76.5392
134 ON4 137 ON6B 3.1538 76.5392 0.0000 3.1538 76.5392
134 ON4 141 P 3.4923 150.1058 0.0000 3.4923 150.1058
135 ON5 135 ON5 3.1538 76.5392 0.0000 3.1538 76.5392
135 ON5 137 ON6B 3.1538 76.5392 0.0000 3.1538 76.5392
135 ON5 141 P 3.4923 150.1058 0.0000 3.4923 150.1058
137 ON6B 137 ON6B 3.1538 76.5392 0.0000 3.1538 76.5392
137 ON6B 141 P 3.4923 150.1058 0.0000 3.4923 150.1058
141 P 141 P 3.8309 294.3817 0.0000 3.8309 294.3817
Number of MC cycles: 0
Number of molecules: 1
Temperature [K]: 298.15000
Initial Energies for Box 1
Total molecules in this box 1
Molecules of type 1 : 1
total vibration 39443.428 [K] 78.38260 [kcal/mol]
regular 39443.428 [K] 78.38260 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 74416.973 [K] 147.88259 [kcal/mol]
regular 74416.973 [K] 147.88259 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion 231453.367 [K] 459.94780 [kcal/mol]
regular 231453.367 [K] 459.94780 [kcal/mol]
improper 0.000 [K] 0.00000 [kcal/mol]
total nonbond 414205.691 [K] 823.11611 [kcal/mol]
intramolecular 414205.691 [K] 823.11611 [kcal/mol]
2-body nonbond 0.000 [K] 0.00000 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
total coulombic -126951.145 [K] -252.27933 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical 632568.3137 [K] 1257.049775 [kcal/mol]
initial virial pressure in box 1 = 4.12
+++++ start of markov chain +++++
Cycle Box Energy [K] Volume [A^3] Press. [kPa] Molecules
+++++ end of markov chain +++++
Final hmatrix (general box dimensions)
Box: 1
hmatrix(1,x) 100.00000 0.00000 0.00000
hmatrix(2,x) 0.00000 100.00000 0.00000
hmatrix(3,x) 0.00000 0.00000 100.00000
Final Energies for Box 1
Total molecules in this box 1
Molecules of type 1 : 1
total vibration 39443.428 [K] 78.38260 [kcal/mol]
regular 39443.428 [K] 78.38260 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 74416.973 [K] 147.88259 [kcal/mol]
regular 74416.973 [K] 147.88259 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion 231453.367 [K] 459.94780 [kcal/mol]
regular 231453.367 [K] 459.94780 [kcal/mol]
improper 0.000 [K] 0.00000 [kcal/mol]
total nonbond 414205.691 [K] 823.11611 [kcal/mol]
intramolecular 414205.691 [K] 823.11611 [kcal/mol]
2-body nonbond 0.000 [K] 0.00000 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
total coulombic -126951.145 [K] -252.27933 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical 632568.3137 [K] 1257.049775 [kcal/mol]
Please see towhee_citations for a list of suggested citations for this simulation
