inputformat
'Towhee'
randomseed
1302002
random_luxlevel
3
random_allow_restart
T
ensemble
'nvt'
temperature
400.0d0
nmolty
1
nmolectyp
160
numboxes
2
stepstyle
'cycles'
nstep
1
printfreq 
1000   
blocksize 
2000
moviefreq
100000
backupfreq  
1000
runoutput
'full'
pdb_output_freq
10000
pressurefreq
20
trmaxdispfreq
1000
volmaxdispfreq
1000
potentialstyle
'internal'
ffnumber
1
ff_filename
/usr/share/towhee/ForceFields/towhee_ff_SMMKnaip
classical_potential
'Lennard-Jones'       
classical_mixrule
'Lorentz-Berthelot'
lshift
.false.
ltailc
.true.
rmin  
2.0d0 
rcut  
14.0d0
rcutin 
5.0d0 
electrostatic_form
'none'
linit   
.true.
initboxtype
'dimensions'
initstyle
'full cbmc'
'full cbmc'
initlattice
'simple cubic'
'simple cubic'
initmol
120
40
inix iniy iniz
5    5    5
4    3    4
hmatrix
31.0d0 0.0d0 0.0d0
0.0d0 31.0d0 0.0d0
0.0d0 0.0d0 31.0d0
90.d0 0.0d0 0.0d0
0.0d0  90.d0 0.0d0
0.0d0 0.0d0  90.d0
pmvol     
0.002d0   
          pmvlpr
          1.0d0
          rmvol
          0.1d0
          tavol
          0.5d0
pmcell
0.0d0
          pmcellpr
          1.0d0
          pmcellpt
          0.5d0
          rmcell
          1.0d0
          tacell
          0.5d0
pm2boxrbswap    
0.0d0     
          pm2rbswmt
          1.0d0
          pm2rbswpr
          1.0d0
pm2boxcbswap    
0.01d0     
          pm2cbswmt
          1.0d0
          pm2cbswpr
          1.0d0
pm1boxcbswap
0.0d0     
          pm1cbswmt
          1.0d0
pmavb1
0.02d0
          pmavb1in
          0.5d0
          pmavb1mt
          1.0d0
          pmavb1ct
          1.0d0
          avb1rad
          8.0d0
pmavb2
0.0d0
          pmavb2in
          0.5d0
          pmavb2mt
          1.0d0
          pmavb2ct
          1.0d0
          avb2rad
          8.0d0
pmavb3
0.0d0
          pmavb3mt
          1.0d0
          pmavb3ct
          1.0d0
          avb3rad
          8.0d0
pmcb      
0.33d0     
          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
          0.5d0 1.0d0
          planewidth
          3.0d0
pmrow
0.0d0
          pmrowbox
          0.5d0 1.0d0
          rowwidth
          3.0d0
pmtraat   
0.0d0	  
          pmtamt
          1.0d0
          rmtraa
          0.5d0 
          tatraa
          0.5d0
pmtracm   
0.67d0	  
          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
'default ideal'
#(3-ethylpentane)
input_style
'basic connectivity map'
nunit
7
nmaxcbmc
7
lpdbnames
F
forcefield
'SMMKnaip'
charge_assignment
'none'
unit ntype
1    'CH3'
vibration
1
2
improper torsion
0
unit ntype
2    'CH2'
vibration
2
1 3
improper torsion
0
unit ntype
3    'CH'
vibration
3
2 4 6
improper torsion
0
unit ntype
4    'CH2'
vibration
2
3 5
improper torsion
0
unit ntype
5    'CH3'
vibration
1
4
improper torsion
0
unit ntype
6    'CH2'
vibration
2
3 7
improper torsion
0
unit ntype
7    'CH3'
vibration
1
6
improper torsion
0
