inputformat
'Towhee'
randomseed
1
random_luxlevel
3
random_allow_restart
T
ensemble
'nvt'
temperature
1.64d0
nmolty
1
nmolectyp
256
numboxes
2
stepstyle
'cycles'
nstep
10
printfreq 
1   
blocksize 
2
moviefreq
100000
backupfreq  
1000
runoutput
'full'
pdb_output_freq
10000
pressurefreq
1
trmaxdispfreq
200
volmaxdispfreq
200
potentialstyle
'internal'
ffnumber
1
ff_filename
/towheebase/Examples/FENE_Hexamer/towhee_ff_LJBeadsFENE
classical_potential
'Lennard-Jones'       
classical_mixrule
'Lorentz-Berthelot'
lshift
.true.
ltailc
.false.
rmin  
0.0d0 
rcut  
2.245d0
rcutin 
0.0d0 
electrostatic_form
'none'
linit   
T 
initboxtype
'dimensions'
initstyle
'template'
'template'
initlattice
'simple cubic'
'simple cubic'
initmol
128
128
inix iniy iniz
4    4    8
4    4    8
hmatrix
22.0d0   0.0d0   0.0d0
 0.0d0  11.0d0   0.0d0
 0.0d0   0.0d0  11.0d0   
22.0d0   0.0d0   0.0d0
 0.0d0  11.0d0   0.0d0
 0.0d0   0.0d0  11.0d0   
pmvol     
0.005d0   
          pmvlpr
          1.0d0
          rmvol
          0.1d0
          tavol
          0.45d0
pm2boxcbswap
0.35d0
          pm2cbswmt
          1.0d0
          pm2cbswpr
          1.0d0
pmcb
0.0d0
          pmcbmt
          1.0d0 
          pmall
          0.0d0 
pmtraat
0.8d0
          pmtamt          
          1.0d0      	
          rmtraa
          0.5d0 
          tatraa
          0.45d0
pmtracm
0.90d0
          pmtcmt          
          1.0d0      	
          rmtrac
          0.5d0 
          tatrac
          0.45d0
pmrotate
1.0d0
          pmromt  
          1.0d0
          rmrot
          0.05d0
          tarot
          0.45d0
cbmc_formulation
'Martin and Siepmann 1999 + Martin and Thompson 2004'
cbmc_setting_style
'explicit'
cbmc_nb_one_generation
'uniform'
'uniform'
nch_nb_one
10
nch_nb
10 
cbmc_dihedral_generation
'ideal'
#dihedral_peak_weight_style
#'uniform'
#dihedral_sdev_multiplier
#1.0
nch_tor
10
nch_tor_connect
1
cbmc_bend_generation
'ideal'
#bend_a_sdev_multiplier
#1.0
#bend_b_sdev_multiplier
#1.0d0
nch_bend_a
10
nch_bend_b
10
cbmc_bond_generation
'global gaussian'
#vibrang
#0.85 1.15
sdevvib
0.02d0
#bond_sdev_multiplier
#1.0
nch_vib
10
two_bond_fixed_endpoint_bias_style
'none'
#'analytic Boltzmann dihedral energy sum'
three_bond_fixed_endpoint_bias_style
'none'
#'analytic using max and min 2-4 distance'
#lennard-jonesium
input_style
'basic connectivity map'
nunit
5
nmaxcbmc
5
lpdbnames
F
forcefield
'LJium'
charge_assignment
'manual'
unit ntype qqatom
1    'lj1.0' 0.0d0
vibration
1
2
improper torsion
0
unit ntype qqatom
2    'lj1.0' 0.0d0
vibration
2
1 3
improper torsion
0
unit ntype qqatom
3    'lj1.0' 0.0d0
vibration
2
2 4
improper torsion
0
unit ntype qqatom
4    'lj1.0' 0.0d0
vibration
2
3 5
improper torsion
0
unit ntype qqatom
5    'lj1.0' 0.0d0
vibration
1
4
improper torsion
0
