inputformat
'Towhee'
ensemble
'npt'
temperature
0.6d0
pressure
100.0d0
nmolty
1
nmolectyp
216
numboxes
1
stepstyle
'cycles'
nstep
100
printfreq 
10   
blocksize 
20
moviefreq
100000
backupfreq  
1000
runoutput
'full'
pdb_output_freq
10000
pressurefreq
20
trmaxdispfreq
2
volmaxdispfreq
10
potentialstyle
'internal'
ffnumber
1
ff_filename
/towheebase/ForceFields/towhee_ff_LJium
classical_potential
'Lennard-Jones'       
classical_mixrule
'Lorentz-Berthelot'
lshift
.true.
ltailc
.false.
rmin  
0.5d0 
rcut  
2.5d0
rcutin 
1.0d0 
electrostatic_form
'none'
linit   
.true. 
initboxtype
'dimensions'
initstyle
'full cbmc'
initlattice
'simple cubic'
initmol
216
inix iniy iniz
6    6    6
hmatrix
6.0d0 0.0d0 0.0d0
0.0d0  6.0d0  0.0d0
0.0d0 0.0d0  6.0d0   
pmvol     
0.0d0   
          pmvlpr
          1.0d0
          rmvol
          0.1d0
          tavol
          0.5d0
pmcell
0.005d0
          pmcellpr
          1.0d0
          pmcellpt
          1.0d0
          rmcell
          1.0d0
          tacell
          0.5d0
pm1boxcbswap
0.0d0
          pm1cbswmt
          1.0d0
pmavb1    
0.0d0     
          pmavb1in
          0.5d0
          pmavb1mt
          1.0d0
          pmavb1ct
          1.0d0
          avb1rad
          1.0d0
pmavb2
0.0d0     
          pmavb2in
          0.5d0
          pmavb2mt
          1.0d0
          pmavb2ct
          1.0d0
          avb2rad
          1.0d0
pmavb3
0.0d0     
          pmavb3mt
          1.0d0
          pmavb3ct
          1.0d0
          avb3rad
          1.0d0
pmcb
0.0d0
          pmcbmt
          1.0d0 
          pmall
          0.0d0 
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
0.2d0
          pmplanebox
          1.0d0
          planewidth
          1.0d0
pmrow
0.50d0
          pmrowbox
          1.0d0
          rowwidth
          1.0d0
pmtraat
0.0d0
          pmtamt          
          1.0d0      	
          rmtraa
          0.5d0 
          tatraa
          0.5d0
pmtracm
1.0d0
          pmtcmt          
          1.0d0      	
          rmtrac
          0.5d0 
          tatrac
          0.5d0
pmrotate
1.0d0
          pmromt  
          1.0d0
          rmrot
          0.05d0
          tarot
          0.5d0
#lennard-jonesium
input_style
'basic connectivity map'
nunit
1
nmaxcbmc
1
lpdbnames
F
forcefield
'LJium'
charge_assignment
'manual'
unit ntype qqatom
1    'lj1.0' 0.0d0
vibration
0
improper torsion
0