inputformat
'Towhee'
ensemble
'nvt'
temperature
300.0d0
nmolty
1
nmolectyp
1
numboxes
1
stepstyle
'cycles'
nstep
100
printfreq
10   
blocksize 
20
moviefreq
100000
backupfreq  
100000
runoutput
'none'
pdb_output_freq
100000
pressurefreq
2000000
trmaxdispfreq
10
volmaxdispfreq
1000
potentialstyle
'internal'
ffnumber
1
ff_filename
/towheebase/ForceFields/towhee_ff_Charmm27
classical_potential
'Lennard-Jones'
classical_mixrule
'Lorentz-Berthelot'
lshift
.false.
ltailc
.true.
rmin  
1.0d0 
rcut  
10.0d0
rcutin 
10.0d0 
electrostatic_form
'coulomb'
coulombstyle
'minimum image'
dielect
1.0
max_bond_length
3.0d0
linit   
F
initboxtype
'dimensions'
initstyle
'full cbmc'
initlattice
'simple cubic'
initmol
1
inix iniy iniz
1    1    1
hmatrix
30.0d0 0.0d0 0.0d0
0.0d0  30.0d0 0.0d0
0.0d0 0.0d0  30.0d0   
pmcb      
1.0d0    
          pmcbmt
          1.0d0
          pmall
          1.0d0 
cbmc_formulation
'Martin and Frischknecht 2006'
cbmc_setting_style
'explicit'
cbmc_nb_one_generation
'uniform'
nch_nb_one
10    
nch_nb
10
nch_pre_nb
10
cbmc_dihedral_generation
'autofit gaussian'
dihedral_peak_weight_style
'uniform'
dihedral_sdev_multiplier
1.0d0
nch_tor
10
nch_tor_connect
10
cbmc_bend_generation 
'autofit gaussian' 
bend_a_sdev_multiplier 
1.0d0 
bend_b_sdev_multiplier 
0.25d0
nch_bend_a
1 
nch_bend_b
1
cbmc_bond_generation
'autofit gaussian'
bond_sdev_multiplier
1.0d0
nch_vib
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'
# benzene
input_style
'basic connectivity map'
nunit
12
nmaxcbmc
12
lpdbnames
F
forcefield
'Charmm27'
charge_assignment
'manual'
unit ntype qqatom
1    'CA' -0.115d0
vibration
3
2 6 7
improper torsion
0
unit ntype qqatom
2    'CA' -0.115d0
vibration
3
1 3 8
improper torsion
0
unit ntype qqatom
3    'CA' -0.115d0
vibration
3
2 4 9
improper torsion
0
unit ntype qqatom
4    'CA' -0.115d0
vibration
3
3 5 10
improper torsion
0
unit ntype qqatom
5    'CA' -0.115d0
vibration
3
4 6 11
improper torsion
0
unit ntype qqatom
6    'CA' -0.115d0
vibration
3
5 1 12
improper torsion
0
unit ntype qqatom
7    'HP' 0.115d0
vibration
1
1
improper torsion
0
unit ntype qqatom
8    'HP' 0.115d0
vibration
1
2
improper torsion
0
unit ntype qqatom
9    'HP' 0.115d0
vibration
1
3
improper torsion
0
unit ntype qqatom
10    'HP' 0.115d0
vibration
1
4
improper torsion
0
unit ntype qqatom
11    'HP' 0.115d0
vibration
1
5
improper torsion
0
unit ntype qqatom
12    'HP' 0.115d0
vibration
1
6
improper torsion
0