inputformat
'Towhee'
ensemble
'npt'
temperature
373.0d0
pressure
223.4d0
nmolty
5
nmolectyp
216 0 0 0 0 
numboxes
1
stepstyle
'cycles'
nstep
2
printfreq 
5000   
blocksize 
1
moviefreq
100000
backupfreq  
5000
runoutput
'full'
pdb_output_freq
10000
pressurefreq
20
trmaxdispfreq
1000
volmaxdispfreq
1000
chempotperstep
0 25 25 25 25
potentialstyle
'internal'
ffnumber
3
ff_filename
/towheebase/ForceFields/towhee_ff_Coon1987
/towheebase/ForceFields/towhee_ff_TraPPE-EH
/towheebase/ForceFields/towhee_ff_TraPPE-UA
classical_potential
'Lennard-Jones'       
classical_mixrule
'Lorentz-Berthelot'
lshift
.false.
ltailc
.true.
rmin  
1.0d0 
rcut  
12.0d0
rcutin 
12.0d0 
electrostatic_form
'coulomb'
coulombstyle
'ewald_fixed_kmax'
kalp
5.6d0
kmax
5
dielect
1.0d0
linit   
.false. 
initboxtype
'dimensions'
initstyle
'full cbmc' 'full cbmc' 'full cbmc' 'full cbmc' 'full cbmc' 
initlattice
'simple cubic' 'simple cubic' 'simple cubic' 'simple cubic' 'simple cubic'
initmol
216 0 0 0 0
inix iniy iniz
6    6    6   
hmatrix
30.0d0 0.0d0 0.0d0
0.0d0 30.0d0 0.0d0
0.0d0 0.0d0 30.0d0
pmvol     
0.01d0   
          pmvlpr
          1.0d0
          rmvol
          0.1d0
          tavol
          0.5d0
pmcell
0.0d0
          pmcellpr
          1.0d0
          pmcellpt
          0.5d0
          rmcell
          1.0d0
          tacell
          0.5d0
pm1boxcbswap
0.0d0     
          pm1cbswmt
          0.5d0 1.0d0 0.0d0 0.0d0 0.0d0
pmavb1
0.0d0
          pmavb1in
          0.5d0
          pmavb1mt
          0.50d0 1.0d0 1.0d0 1.0d0 1.0d0
          pmavb1ct
          0.50d0 1.0d0 1.0d0 1.0d0 1.0d0
          0.50d0 1.0d0 1.0d0 1.0d0 1.0d0
          0.50d0 1.0d0 1.0d0 1.0d0 1.0d0
          0.50d0 1.0d0 1.0d0 1.0d0 1.0d0
          0.50d0 1.0d0 1.0d0 1.0d0 1.0d0
          avb1rad
          8.0d0
pmavb2
0.0d0
          pmavb2in
          0.5d0
          pmavb2mt
          0.5d0 1.0d0 1.0d0 1.0d0 1.0d0 
          pmavb2ct
          0.50d0 1.0d0 1.0d0 1.0d0 1.0d0
          0.50d0 1.0d0 1.0d0 1.0d0 1.0d0
          0.50d0 1.0d0 1.0d0 1.0d0 1.0d0
          0.50d0 1.0d0 1.0d0 1.0d0 1.0d0
          0.50d0 1.0d0 1.0d0 1.0d0 1.0d0
          avb2rad
          8.0d0
pmavb3
0.0d0
          pmavb3mt
          0.5d0 1.0d0 1.0d0 1.0d0 1.0d0 
          pmavb3ct
          0.50d0 1.0d0 1.0d0 1.0d0 1.0d0
          0.50d0 1.0d0 1.0d0 1.0d0 1.0d0
          0.50d0 1.0d0 1.0d0 1.0d0 1.0d0
          0.50d0 1.0d0 1.0d0 1.0d0 1.0d0
          0.50d0 1.0d0 1.0d0 1.0d0 1.0d0
          avb3rad
          8.0d0
pmcb      
0.33d0     
          pmcbmt
          1.0d0 0.0d0 0.0d0 1.0d0 1.0d0
          pmall
          0.0d0 0.0d0 0.0d0 0.0d0 0.0d0 
pmback
0.0d0
          pmbkmt
          1.0d0 0.0d0 0.0d0 0.0d0 0.0d0
pmpivot
0.0d0
          pmpivmt
          1.0d0 0.0d0 0.0d0 0.0d0 0.0d0
pmconrot
0.0d0
          pmcrmt
	  1.0d0 0.0d0 0.0d0 0.0d0 0.0d0
pmcrback
0.0d0
          pmcrbmt
	  1.0d0 0.0d0 0.0d0 0.0d0 0.0d0
pmplane
0.0d0
          pmplanebox
          1.0d0
          planewidth
          3.0d0
pmrow
0.0d0
          pmrowbox
          1.0d0
          rowwidth
          3.0d0
pmtraat   
0.0d0	  
          pmtamt
          1.0d0 0.0d0 0.0d0 0.0d0 0.0d0
          rmtraa
          0.5d0 
          tatraa
          0.5d0
pmtracm   
0.67d0	  
          pmtcmt
          1.0d0 0.0d0 0.0d0 0.0d0 0.0d0
          rmtrac
          0.5d0 
          tatrac
          0.5d0
pmrotate
1.0d0
          pmromt  
          1.0d0 0.0d0 0.0d0 0.0d0 0.0d0
          rmrot
          0.05d0
          tarot
          0.5d0
cbmc_formulation
'Martin and Siepmann 1999 + Martin and Thompson 2004'
cbmc_setting_style
'explicit'
cbmc_nb_one_generation
'uniform' 'uniform' 'uniform' 'uniform' 'uniform'
nch_nb_one
10 1 1 1 1
nch_nb
10 1 1 1 1
cbmc_dihedral_generation
'ideal'
nch_tor
360  1 1 1 1
nch_tor_connect
360 1 1 1 1
cbmc_bend_generation
'ideal'
nch_bend_a
1000 1 1 1 1
nch_bend_b
1000 1 1 1 1
cbmc_bond_generation
'r^2 with bounds'
vibrang
0.85 1.15	
nch_vib
1 1 1 1 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'
#trappe-ua ethanol
input_style
'basic connectivity map'
nunit
4
nmaxcbmc
4
lpdbnames
F
forcefield
'TraPPE-UA'
charge_assignment
'bond increment'
unit ntype
1    'CH3*(sp3)'
vibration
1
2
improper torsion
0
unit ntype
2    'CH2**(sp3)'
vibration
2
1 3
improper torsion
0
unit ntype
3    'Och(sp3)'
vibration
2
2 4
improper torsion
0
unit ntype
4    'Ho'
vibration
1
3
improper torsion
0
#trappe-ua methane
input_style
'basic connectivity map'
nunit
1
nmaxcbmc
1
lpdbnames
F
forcefield
'TraPPE-UA'
charge_assignment
'bond increment'
unit ntype
1    'CH4'
vibration
0
improper torsion
0
#Coon1987 oxygen
input_style
'basic connectivity map'
nunit
2
nmaxcbmc
2
lpdbnames
F
forcefield
'Coon1987'
charge_assignment
'none'
unit ntype
1    'O'
vibration
1
2
improper torsion
0
unit ntype
2    'O'
vibration
1
1
improper torsion
0
#trappe-eh dinitrogen
input_style
'basic connectivity map'
nunit
3
nmaxcbmc
3
lpdbnames
F
forcefield
'TraPPE-EH'
charge_assignment
'bond increment'
unit ntype
1    'N_n2'
vibration
1
2
improper torsion
0
unit ntype
2    'COM_n2'
vibration
2
1 3
improper torsion
0
unit ntype
3    'N_n2'
vibration
1
2
improper torsion
0
#trappe-eh carbon dioxide
input_style
'basic connectivity map'
nunit
3
nmaxcbmc
3
lpdbnames
F
forcefield
'TraPPE-EH'
charge_assignment
'bond increment'
unit ntype
1    'O_co2'
vibration
1
2
improper torsion
0
unit ntype
2    'C_co2'
vibration
2
1 3
improper torsion
0
unit ntype
3    'O_co2'
vibration
1
2
improper torsion
0