inputformat
'Towhee'
randomseed
1302002
random_luxlevel
3
random_allow_restart
T
ensemble
'nvt'
temperature
336.0d0
nmolty
4
nmolectyp
1 1 1 1
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_Shukla1987
classical_potential
'Lennard-Jones'       
classical_mixrule
'Shukla'
lshift
.false.
ltailc
.true.
rmin  
1.0d0 
rcut  
10.0d0
rcutin 
10.0d0 
electrostatic_form
'none'
linit   
T
initboxtype
'dimensions'
initstyle
'full cbmc' 'full cbmc' 'full cbmc' 'full cbmc'
'full cbmc' 'full cbmc' 'full cbmc' 'full cbmc'
initlattice
'simple cubic' 'simple cubic' 'simple cubic' 'simple cubic'
'simple cubic' 'simple cubic' 'simple cubic' 'simple cubic'
initmol
1 1 1 1
0 0 0 0 
inix iniy iniz
8    8    7   
4    4    4   
hmatrix
30.0d0 0.0d0 0.0d0
0.0d0 30.0d0 0.0d0
0.0d0 0.0d0 30.0d0
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
pmtracm
1.0d0	  
          pmtcmt
          0.25d0 0.5d0 0.75d0 1.0d0
          rmtrac
          0.5d0 
          tatrac
          0.5d0
#Xe
input_style
'basic connectivity map'
nunit
1
nmaxcbmc
1
lpdbnames
F
forcefield
'Shukla1987'
charge_assignment
'none'
unit ntype
1    'Xe'
vibration
0
improper torsion
0
#(CH4)
input_style
'basic connectivity map'
nunit
1
nmaxcbmc
1
lpdbnames
F
forcefield
'Shukla1987'
charge_assignment
'none'
unit ntype
1    'CH4'
vibration
0
improper torsion
0
#(Ar)
input_style
'basic connectivity map'
nunit
1
nmaxcbmc
1
lpdbnames
F
forcefield
'Shukla1987'
charge_assignment
'none'
unit ntype
1    'Ar'
vibration
0
improper torsion
0
#(Kr)
input_style
'basic connectivity map'
nunit
1
nmaxcbmc
1
lpdbnames
F
forcefield
'Shukla1987'
charge_assignment
'none'
unit ntype
1    'Kr'
vibration
0
improper torsion
0
