inputformat
'Towhee'
random_number_generator
'RANLUX'
random_luxlevel
1
random_seed
12345
random_allow_restart
.FALSE.
ensemble
'uvt'
temperature
500.0D0
tmmc_flag
.true.
nmolty
1
nmolectyp
270
chempot
#-6423.985d0
#-4226.760d0
-6800.0d0
numboxes
1
stepstyle
'moves'
nstep
5000
printfreq
1000
weight_freq
5000
c_matrix_freq
5000
run_name
'h2o.500Kr1'
blocksize
100000000
moviefreq
0
backupfreq
0
runoutput
'blocks'
pdb_output_freq
0
loutdft 
.false.  
loutlammps
.false.
louthist
T
hist_label
 1
hist_suffix
'd'
hist_nequil
 0
histcalcfreq
1
histdumpfreq
10000
pressurefreq
0
trmaxdispfreq
10000
volmaxdispfreq
0
chempotperstep
0
potentialstyle
'internal'
ffnumber
1
ff_filename
/towheebase/ForceFields/towhee_ff_SPC-E
classical_potential
'Lennard-Jones'       
classical_mixrule
'Lorentz-Berthelot'
lshift
.false.
ltailc
.true.
rmin  
0.500d0 
rcut  
10.0000D0
rcutin 
4.00D0 
electrostatic_form
'coulomb'
coulombstyle
'ewald_fixed_kmax'
kalp
5.60D0
kmax
5
dielect
1.0D0
nfield
0
solvation_style
'none'
linit   
.true.
initboxtype
'dimensions'
initstyle
'full cbmc'
initlattice
'simple cubic' 
initmol
0
inix iniy iniz
0    0     0   
hmatrix
20.0d0 0.0d0 0.0d0
0.0d0   20.0d0  0.0d0
0.0d0 0.0d0  20.0d0   
pmuvtcbswap
0.6500d0
          pmuvtcbmt
          1.0d0
pm1boxcbswap
0.000d0
          pm1cbswmt
          1.0d0
pmavb1    
0.0d0     
          pmavb1in
          0.5d0
          pmavb1mt
          1.0d0
          pmavb1ct
          1.0d0
          avb1rad
          1.0d0
pmavb2
0.25d0     
          pmavb2in
          0.5
          pmavb2mt
          1.0d0
          pmavb2ct
          1.0d0
          avb2rad
          4.00d0
pmavb3
0.0d0     
          pmavb3mt
          1.0d0
          pmavb3ct
          1.0d0
          avb3rad
          1.0d0
pmcb
0.050d0
          pmcbmt
          1.0d0 
          pmall
          0.50d0 
pmback
0.0d0
          pmbkmt
          1.0d0
pmpivot
0.0d0
          pmpivmt
          1.0d0
pmconrot
0.0d0
          pmcrmt
          1.0d0
pmcrback
0.0d0
          pmcrbmt
          1.0d0
pmplane
0.0d0
          pmplanebox
          1.0d0
          planewidth
          3.0d0
pmrow
0.0d0
          pmrowbox
          1.0d0
          rowwidth
          3.0d0
pmtraat
0.0d0
          pmtamt          
          1.0d0      	
          rmtraa
          0.5d0 
          tatraa
          0.5d0
pmtracm
0.800d0
          pmtcmt          
          1.0d0      	
          rmtrac
          0.5d0 
          tatrac
          0.5d0
pmrotate
1.000d0
          pmromt  
          1.0d0
          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'
nch_nb_one
8
nch_nb
8
cbmc_dihedral_generation
'ideal + autofit gaussian'
dihedral_peak_weight_style
'uniform'
dihedral_sdev_multiplier
1.0D0
dihedral_ideal_fraction
0.01D0
nch_tor
100
nch_tor_connect
100
cbmc_bend_generation
'ideal + autofit gaussian'
bend_a_sdev_multiplier
1.0D0
bend_b_sdev_multiplier
1.0D0
bend_a_ideal_fraction
0.01D0
bend_b_ideal_fraction
0.01D0
nch_bend_a
1
nch_bend_b
100
cbmc_bond_generation
'autofit gaussian'
bond_sdev_multiplier
1.0D0
nch_vib
1
two_bond_fixed_endpoint_bias_style
'analytic Boltzmann using angles'
three_bond_fixed_endpoint_bias_style
'analytic using max and min 2-4 distance'
#spc-e water
input_style
'basic connectivity map'
nunit
3
nmaxcbmc
3
lpdbnames
F
forcefield
'SPC-E'
charge_assignment
'manual'
unit ntype qqatom
1    'OW'  -0.8476d0
vibration
2
2 3
improper torsion
0
unit ntype qqatom
2    'HW'  0.4238d0
vibration
1
1
improper torsion
0
unit ntype qqatom
3    'HW'  0.4238d0
vibration
1
1
improper torsion
0