inputformat
'Towhee'
ensemble
'nvt'
temperature
300.0d0
nmolty
2
nmolectyp
1 1
numboxes
1
stepstyle
'cycles'
nstep
100
printfreq
10   
blocksize
20
moviefreq
100
backupfreq  
1000
runoutput
'full'
pdb_output_freq
10
loutdft 
F
loutlammps
.false.
pressurefreq
2000
trmaxdispfreq
10
volmaxdispfreq
5000
potentialstyle
'internal'
ffnumber
2
ff_filename
/towheebase/ForceFields/towhee_ff_Charmm27
/towheebase/ForceFields/towhee_ff_Aqvist
classical_potential
'Lennard-Jones'       
classical_mixrule
'Lorentz-Berthelot'
lshift
.false.
ltailc
.false.
rmin  
0.1d0 
rcut  
10.0d0
rcutin 
10.0d0 
electrostatic_form
'coulomb'
coulombstyle
'ewald_fixed_kmax'
kalp 
5.6d0
kmax
5
dielect
1.0d0
linit   
.true. 
initboxtype
'dimensions'
initstyle
'coords' 'coords'
initlattice
'none' 'none'
initmol
1 1
inix iniy iniz
3    1    1
hmatrix
100.0 0.0 0.0
0.0 100.0 0.0
0.0 0.0 100.0
pmpivot
1.0d0
          pmpivmt
          1.0d0 0.0d0
cbmc_formulation
'Martin and Siepmann 1999 + Martin and Thompson 2004'
cbmc_setting_style
'explicit'
cbmc_nb_one_generation
'uniform' 'uniform'
nch_nb_one
10 10
nch_nb
10 10
cbmc_dihedral_generation
'global gaussian'
sdevtor
20.0d0
nch_tor
360 1 
nch_tor_connect
360 1 
cbmc_bend_generation
'global gaussian'
sdevbena
10.0d0
sdevbenb
20.0d0
nch_bend_a
100 1 
nch_bend_b
100 1 
cbmc_bond_generation
'global gaussian'
sdevvib
0.1d0
nch_vib
100 1 
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'
#heme
input_style
'basic connectivity map'
nunit
73
nmaxcbmc
73
lpdbnames
F
forcefield
'Charmm27'
charge_assignment
'manual'
unit type qqatom
1    'FE' 0.24d0
vibration
4
6 17 25 33
improper
0
unit type qqatom
2    'CPM' -0.10d0
vibration
3
7 37 44
improper
1
7 37 44 0
unit type qqatom
3    'CPM' -0.10d0
vibration
3
10 18 45
improper
1
18 10 45 0
unit type qqatom
4    'CPM' -0.10d0
vibration
3
21 26 46
improper
1
26 21 46 0
unit type qqatom
5    'CPM' -0.10d0
vibration
3
29 34 47
improper
1
34 29 47 0
unit type qqatom
6    'NPH' -0.18d0
vibration
3
1 7 10
improper
1
7 10 1 0
unit type qqatom
7    'CPA' 0.12d0
vibration
3
2 6 8
improper
1
8 2 6 0
unit type qqatom
8    'CPB' -0.06d0
vibration
3
7 9 12
improper
1
7 9 12 0
unit type qqatom
9    'CPB' -0.06d0
vibration
3
8 10 11
improper
1
8 10 11 0
unit type qqatom
10   'CPA' 0.12d0
vibration
3
6 9 3
improper
1
9 3 6 0
unit type qqatom
11   'CT3' -0.27d0
vibration
4
9 48 49 50
improper
0
unit type qqatom
12   'CT2' -0.18d0
vibration
4
8 13 51 52
improper
0
unit type qqatom
13    'CT2' -0.28d0
vibration
4
12 14 53 54
improper
0
unit type qqatom
14    'CC' 0.62d0
vibration
3
13 15 16
improper
1
13 16 15 0
unit type qqatom
15    'OC' -0.76d0
vibration
1
14
improper
0
unit type qqatom
16    'OC' -0.76d0
vibration
1
14
improper
0
unit type qqatom
17    'NPH' -0.18d0
vibration
3
1 18 21
improper
1
18 21 1 0
unit type qqatom
18    'CPA' 0.12d0
vibration
3
17 3 19
improper
1
19 3 17 0
unit type qqatom
19    'CPB' -0.06d0
vibration
3
18 20 22
improper
1
18 20 22 0
unit type qqatom
20    'CPB' -0.06d0
vibration
3
19 21 23
improper
1
19 21 23 0
unit type qqatom
21    'CPA' 0.12d0
vibration
3
17 20 4
improper
1
20 4 17 0
unit type qqatom
22    'CT3' -0.27d0
vibration
4
19 55 56 57
improper
0
unit type qqatom
23    'C' -0.20d0
vibration
3
20 24 58
improper
1
24 20 58 0
unit type qqatom
24    'C' -0.20d0
vibration
3
23 59 60
improper
1
23 59 60 0
unit type qqatom
25    'NPH' -0.18d0
vibration
3
1 26 29
improper
1
26 29 1 0
unit type qqatom
26    'CPA' 0.12d0
vibration
3
4 25 27
improper
1
27 4 25 0
unit type qqatom
27    'CPB' -0.06d0
vibration
3
26 28 30
improper
1
26 28 30 0
unit type qqatom
28    'CPB' -0.06d0
vibration
3
27 29 31
improper
1
27 29 31 0
unit type qqatom
29    'CPA' 0.12d0
vibration
3
25 28 5
improper
1
28 5 25 0
unit type qqatom
30    'CT3' -0.27d0
vibration
4
27 61 62 63
improper
0
unit type qqatom
31    'C' -0.20d0
vibration
3
28 32 64
improper
1
32 28 64 0
unit type qqatom
32    'C' -0.20d0
vibration
3
31 65 66
improper
1
31 65 66 0
unit type qqatom
33    'NPH' -0.18d0
vibration
3
1 34 37
improper
1
34 37 1 0
unit type qqatom
34    'CPA' 0.12d0
vibration
3
33 35 5
improper
1
35 5 33 0
unit type qqatom
35    'CPB' -0.06d0
vibration
3
34 36 38
improper
1
34 36 38 0
unit type qqatom
36    'CPB' -0.06d0
vibration
3
35 37 39
improper
1
35 37 39 0
unit type qqatom
37    'CPA' 0.12d0
vibration
3
33 36 2
improper
1
36 2 33 0
unit type qqatom
38    'CT3' -0.27d0
vibration
4
35 67 68 69
improper
0
unit type qqatom
39    'CT2' -0.18d0
vibration
4
36 40 70 71
improper
0
unit type qqatom
40    'CT2' -0.28d0
vibration
4
39 41 72 73
improper
0
unit type qqatom
41    'CC' 0.62d0
vibration
3
40 42 43
improper
1
40 43 42 0
unit type qqatom
42    'OC' -0.76d0
vibration
1
41
improper
0
unit type qqatom
43    'OC' -0.76d0
vibration
1
41
improper
0
unit type qqatom
44    'HA' 0.10d0
vibration
1
2
improper
0
unit type qqatom
45    'HA' 0.10d0
vibration
1
3
improper
0
unit type qqatom
46    'HA' 0.10d0
vibration
1
4
improper
0
unit type qqatom
47    'HA' 0.10d0
vibration
1
5
improper
0
unit type qqatom
48    'HA' 0.09d0
vibration
1
11
improper
0
unit type qqatom
49    'HA' 0.09d0
vibration
1
11
improper
0
unit type qqatom
50    'HA' 0.09d0
vibration
1
11
improper
0
unit type qqatom
51    'HA' 0.09d0
vibration
1
12
improper
0
unit type qqatom
52    'HA' 0.09d0
vibration
1
12
improper
0
unit type qqatom
53    'HA' 0.09d0
vibration
1
13
improper
0
unit type qqatom
54    'HA' 0.09d0
vibration
1
13
improper
0
unit type qqatom
55    'HA' 0.09d0
vibration
1
22
improper
0
unit type qqatom
56    'HA' 0.09d0
vibration
1
22
improper
0
unit type qqatom
57    'HA' 0.09d0
vibration
1
22
improper
0
unit type qqatom
58    'HA' 0.20d0
vibration
1
23
improper
0
unit type qqatom
59    'HA' 0.10d0
vibration
1
24
improper
0
unit type qqatom
60    'HA' 0.10d0
vibration
1
24
improper
0
unit type qqatom
61    'HA' 0.09d0
vibration
1
30
improper
0
unit type qqatom
62    'HA' 0.09d0
vibration
1
30
improper
0
unit type qqatom
63    'HA' 0.09d0
vibration
1
30
improper
0
unit type qqatom
64    'HA' 0.20d0
vibration
1
31
improper
0
unit type qqatom
65    'HA' 0.10d0
vibration
1
32
improper
0
unit type qqatom
66    'HA' 0.10d0
vibration
1
32
improper
0
unit type qqatom
67    'HA' 0.09d0
vibration
1
38
improper
0
unit type qqatom
68    'HA' 0.09d0
vibration
1
38
improper
0
unit type qqatom
69    'HA' 0.09d0
vibration
1
38
improper
0
unit type qqatom
70    'HA' 0.09d0
vibration
1
39
improper
0
unit type qqatom
71    'HA' 0.09d0
vibration
1
39
improper
0
unit type qqatom
72    'HA' 0.09d0
vibration
1
40
improper
0
unit type qqatom
73    'HA' 0.09d0
vibration
1
40
improper
0
#Ca ion
input_style
'basic connectivity map'
nunit
1
nmaxcbmc
1
lpdbnames
F
forcefield
'Aqvist'
charge_assignment
'manual'
unit type qqatom
1    'Ca+2' 2.0d0
vibration
0
improper
0