inputformat
'Towhee'
randomseed
1302002
random_luxlevel
3
random_allow_restart
T
ensemble
'nvt'
temperature
10.0d0
nmolty
1
nmolectyp
10
numboxes
1
stepstyle
'cycles'
nstep
10
printfreq 
1   
blocksize 
2
moviefreq
100000
backupfreq  
1000
runoutput
'full'
pdb_output_freq
100000
pressurefreq
1
trmaxdispfreq
5
volmaxdispfreq
100000
potentialstyle
'internal'
ffnumber
1
ff_filename
/usr/share/towhee/ForceFields/towhee_ff_SquareWell
classical_potential
'Square Well'       
classical_mixrule
'Lorentz-Berthelot'
radial_pressure_delta
1.0d-2
electrostatic_form
'none'
linit   
.true. 
initboxtype
'dimensions'
initstyle
'full cbmc'
initlattice
'simple cubic'
initmol
10
inix iniy iniz
4    3    3   
hmatrix
20.0 0.0d0 0.0d0
0.0d0 20.0 0.0d0
0.0d0 0.0d0 20.0
pm1boxcbswap
0.20d0
          pm1cbswmt
          1.0d0
pmavb1    
0.0d0     
          pmavb1in
          0.5d0
          pmavb1mt
          1.0d0
          pmavb1ct
          1.0d0
          avb1rad
          0.05d0
pmavb2
0.0d0     
          pmavb2in
          0.5d0
          pmavb2mt
          1.0d0
          pmavb2ct
          1.0d0
          avb2rad
          0.05d0
pmavb3
0.0d0     
          pmavb3mt
          1.0d0
          pmavb3ct
          1.0d0
          avb3rad
          0.05d0
pmcb
0.60d0
          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
0.0d0
          pmplanebox
          1.0d0
          planewidth
          1.0d0
pmrow
0.0d0
          pmrowbox
          1.0d0
          rowwidth
          1.0d0    
pmtraat
0.0d0
          pmtamt          
          1.0d0      	
          rmtraa
          0.5d0 
          tatraa
          0.5d0
pmtracm
0.90d0
          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 Thompson FPE 2004'
input_style
'basic connectivity map'
nunit
8
nmaxcbmc
8
lpdbnames
F
forcefield
'SquareWell'
charge_assignment
'manual'
unit ntype qqatom
1    'type_a' 0.0d0
vibration
1
2
improper torsion
0
unit ntype qqatom
2 'type_a' 0.0d0
vibration
2
1 3
improper torsion
0
unit ntype qqatom
3 'type_a' 0.0d0
vibration
2
2 4
improper torsion
0
unit ntype qqatom
4 'type_a' 0.0d0
vibration
2
3 5
improper torsion
0
unit ntype qqatom
5 'type_a' 0.0d0
vibration
2
4 6
improper torsion
0
unit ntype qqatom
6 'type_a' 0.0d0
vibration
2
5 7
improper torsion
0
unit ntype qqatom
7 'type_a' 0.0d0
vibration
2
6 8
improper torsion
0
unit ntype qqatom
8 'type_a' 0.0d0
vibration
1
7 
improper torsion
0

