inputformat
'Towhee'
ensemble
'nvt'
temperature
100.0
nmolty
1
nmolectyp
500
numboxes
1
stepstyle
'cycles'
nstep
10
printfreq
1   
blocksize
2
moviefreq
100
backupfreq
1000
runoutput
'full'
pdb_output_freq
5
pressurefreq
2
trmaxdispfreq
1000
volmaxdispfreq
1000
potentialstyle
'internal'
ffnumber
1
ff_filename
/usr/share/towhee/ForceFields/towhee_ff_TraPPE-UA
classical_potential
'Lennard-Jones'       
classical_mixrule
'Lorentz-Berthelot'
lshift
.false.
ltailc
.true.
rmin  
1.0d0 
rcut  
20.0d0
rcutin 
5.0d0 
electrostatic_form
'none'
linit   
.false. 
initboxtype
'dimensions'
initstyle
'full cbmc'
initlattice
'simple cubic'
initmol
500
inix iniy iniz
8    8    8
hmatrix
270.0d0 0.0d0 0.0d0
0.0d0 270.0d0 0.0d0
0.0d0 0.0d0 270.0d0 
pm1boxcbswap    
0.0d0     
  pm1cbswmt
  1.0d0
pmavb1
1.0d0
  pmavb1in
  0.5d0
  pmavb1mt
  1.0d0
  pmavb1ct
  1.0d0
  avb1rad
  20.0d0
pmtracm   
1.0d0	  
  pmtcmt
  1.0d0
  rmtrac
  0.5d0 
  tatrac 
  0.5d0
#trappe-ua methane
input_style
'basic connectivity map'
nunit
1
nmaxcbmc
1
lpdbnames
F
forcefield
'TraPPE-UA'
charge_assignment
'manual'
unit ntype qqatom
1    'CH4'   0.0d0
vibration
0
improper
0
