inputformat
'Towhee'
randomseed
1302002
random_luxlevel
3
random_allow_restart
T
ensemble
'nvt'
temperature
256.0d0
nmolty
1
nmolectyp
240
numboxes
2
stepstyle
'cycles'
nstep
1
printfreq 
10   
blocksize 
20
moviefreq
5
backupfreq  
1000
runoutput
'updates'
pdb_output_freq
5
pressurefreq
20
trmaxdispfreq
1000
volmaxdispfreq
1000
potentialstyle
'internal'
ffnumber
1
ff_filename
/usr/share/towhee/ForceFields/towhee_ff_MM2
classical_potential
'Exponential-6'       
classical_mixrule
'Explicit'
lshift
.false.
ltailc
.false.
rcut  
10.0d0
rcutin 
5.0d0 
electrostatic_form
'none'
linit   
.false.
initboxtype
'dimensions'
initstyle
'full cbmc'
'full cbmc'
initlattice
'simple cubic'
'simple cubic'
initmol
150
90
inix iniy iniz
6    6    6
4    5    5
hmatrix
22.6d0 0.0d0 0.0d0
0.0d0 22.6d0 0.0d0
0.0d0 0.0d0 22.6d0
120.d0 0.0d0 0.0d0
0.0d0  120.d0 0.0d0
0.0d0 0.0d0  120.d0
pmvol     
0.02d0   
          pmvlpr
          1.0d0
          rmvol
          0.1d0
          tavol
          0.5d0
pm2boxcbswap    
0.40d0     
          pm2cbswmt
          1.0d0
          pm2cbswpr
          1.0d0
pmavb1
0.41d0
          pmavb1in
          0.5d0
          pmavb1mt
          1.0d0
          pmavb1ct
          1.0d0
          avb1rad
          8.0d0
pmcb      
0.60d0     
          pmcbmt
          1.0d0
          pmall
          0.0d0 
pmtracm   
0.80d0	  
          pmtcmt
          1.0d0
          rmtrac
          0.5d0 
          tatrac
          0.5d0
pmrotate
1.0d0
          pmromt  
          1.0d0
          rmrot
          0.05d0
          tarot
          0.5d0
#UFF ethane
input_style
'basic connectivity map'
nunit
8
nmaxcbmc
8
lpdbnames
F
forcefield
'MM2'
charge_assignment
'none'
unit ntype
1    'Cchhh(sp3)'
vibration
4
2 3 4 5 
improper
0
unit ntype
2    'Cchhh(sp3)'
vibration
4
1 6 7 8
improper
0
unit ntype
3    'H'
vibration
1
1
improper
0
unit  ntype
4     'H'
vibration
1
1 
improper
0
unit  ntype
5     'H'
vibration
1
1 
improper
0
unit  ntype
6     'H'
vibration
1
2 
improper
0
unit  ntype
7     'H'
vibration
1
2
improper
0
unit  ntype
8     'H'
vibration
1
2
improper
0
