inputformat
'Towhee'
ensemble
'nvt'
temperature
3000.0d0
nmolty
1
nmolectyp
300
numboxes
2
stepstyle
'cycles'
nstep
10
printfreq
1   
blocksize
200
moviefreq
100000
backupfreq
1000
runoutput
'full'
pdb_output_freq
10
pressurefreq
20
trmaxdispfreq
1
volmaxdispfreq
1000
chempotperstep
10
potentialstyle
'internal'
ffnumber
1
ff_filename
/towheebase/ForceFields/towhee_ff_Hoyt2003
classical_potential
'Embedded Atom Method'       
interpolatestyle
'cubicspline'
rcut
1.0d0
electrostatic_form
'none'
linit   
T
initboxtype
'dimensions'
initstyle
'full cbmc'
'full cbmc'
initlattice
'simple cubic'
'simple cubic'
initmol
200
100
inix iniy iniz
6    6    6   
5    5    5   
hmatrix
15.0d0 0.0d0 0.0d0
0.0d0   15.0d0  0.0d0
0.0d0 0.0d0  15.0d0   
100.d0 0.0d0 0.0d0
0.0d0   100.d0 0.0d0
0.0d0 0.0d0  100.d0
pmvol     
0.01d0   
          pmvlpr
          1.0d0
          rmvol
          0.1d0
          tavol
          0.5d0
pm2boxrbswap
0.1d0
          pm2rbswmt 
          1.0d0
          pm2rbswpr
          1.0d0
pm2boxcbswap
0.2d0
          pm2cbswmt
          1.0d0
          pm2cbswpr
          1.0d0
pm1boxcbswap
0.3d0
          pm1cbswmt
          1.0d0
pmavb1    
0.4d0     
          pmavb1in
          0.5d0
          pmavb1mt
          1.0d0
          pmavb1ct
          1.0d0
          avb1rad
          5.0d0
pmavb2
0.5d0     
          pmavb2in
          0.5
          pmavb2mt
          1.0d0
          pmavb2ct
          1.0d0
          avb2rad
          5.0d0
pmavb3
0.6d0     
          pmavb3mt
          1.0d0
          pmavb3ct
          1.0d0
          avb3rad
          5.0d0
pmplane
0.0d0
          pmplanebox
          0.5d0 1.0d0
          planewidth
          3.0d0
pmrow
0.0d0
          pmrowbox
          0.5d0 1.0d0
          rowwidth
          3.0d0
pmtracm
1.0d0
          pmtcmt          
          1.0d0      	
          rmtrac
          0.5d0 
          tatrac
          0.5d0
cbmc_setting_style
'widom ideal'
input_style
'basic connectivity map'
nunit 
1
nmaxcbmc
1
lpdbnames
F
forcefield
'Hoyt2003'
charge_assignment
'manual'
unit ntype qqatom
1    'Cu'  0.0d0
vibration
0
improper torsion
0