inputformat
'Towhee'
randomseed
1302002
random_luxlevel
3
random_allow_restart
T
ensemble
'nvt'
temperature
265.0d0
nmolty
1
nmolectyp
340
numboxes
2
stepstyle
'cycles'
nstep
1
printfreq 
1   
blocksize 
2000
moviefreq
100000
backupfreq  
1000
runoutput
'full'
pdb_output_freq
100000
pressurefreq
20
trmaxdispfreq
1000
volmaxdispfreq
1000
potentialstyle
'internal'
ffnumber
1
ff_filename
/usr/share/towhee/ForceFields/towhee_ff_Potter1997
classical_potential
'Lennard-Jones'       
classical_mixrule
'LB plus manual'
mixrule_adjust_total
1
mixrule_adjust_key
'element'
mixrule_adjust_keynames
' F'
' H'
mixrule_adjustments
2.3d0
22.36d0
0.0d0
0.0d0
lshift
.false.
ltailc
.true.
rmin  
1.0d0 
rcut  
12.0d0
rcutin 
10.0d0 
electrostatic_form
'none'
linit   
T
initboxtype
'dimensions'
initstyle
'full cbmc'
'full cbmc'
initlattice
'simple cubic' 
'simple cubic'
initmol
294
46
inix iniy iniz
7    7    7
4    4    4   
hmatrix
28.0d0 0.0d0 0.0d0
0.0d0 28.0d0 0.0d0
0.0d0 0.0d0 28.0d0
60.d0 0.0d0 0.0d0
0.0d0  60.d0 0.0d0
0.0d0 0.0d0  60.d0
pmvol
0.002d0   
          pmvlpr
          1.0d0
          rmvol
          0.1d0
          tavol
          0.5d0
pm2boxrbswap
0.0d0     
          pm2rbswmt
          1.0d0
          pm2rbswpr
          1.0d0
pm2boxcbswap
0.1d0     
          pm2cbswmt
          1.0d0
          pm2cbswpr
          1.0d0
pmavb1
0.11d0
          pmavb1in
          0.5d0
          pmavb1mt
          1.0d0
          pmavb1ct
          1.0d0
          avb1rad
          8.0d0
pmavb2
0.12d0
          pmavb2in
          0.5d0
          pmavb2mt
          1.0d0
          pmavb2ct
          1.0d0
          avb2rad
          8.0d0
pmavb3
0.13d0
          pmavb3mt
          1.0d0
          pmavb3ct
          1.0d0
          avb3rad
          8.0d0
pmcb
0.40d0     
          pmcbmt
          1.0d0
          pmall
          0.0d0 
pmtraat
0.0d0	  
          pmtamt
          1.0d0
          rmtraa
          0.5d0 
          tatraa
          0.5d0
pmtracm
0.70d0	  
          pmtcmt
          1.0d0
          rmtrac
          0.5d0 
          tatrac
          0.5d0
pmrotate
1.0d0
          pmromt
          1.0d0
          rmrot
          0.05d0
          tarot
          0.5d0
cbmc_formulation
'Martin and Siepmann 1999 + Martin and Thompson 2004'
cbmc_setting_style
'Martin and Frischknecht'
#(CF2H2)
input_style
'basic connectivity map'
nunit
5
nmaxcbmc
5
lpdbnames
F
forcefield
'Potter1997'
charge_assignment
'bond increment'
unit ntype
1    'C'
vibration
4
2 3 4 5
improper torsion
0
unit ntype
2    'F(2)'
vibration
1
1
improper torsion
0
unit ntype
3    'F(2)'
vibration
1
1
improper torsion
0
unit ntype
4    'H(2)'
vibration
1
1
improper torsion
0
unit ntype
5    'H(2)'
vibration
1
1
improper torsion
0
