inputformat
'Towhee'
ensemble
'nvt'
temperature
300.0d0
nmolty
1
nmolectyp
1
numboxes
1
stepstyle
'cycles'
nstep
0
printfreq
1
blocksize
2000
moviefreq
100000
backupfreq
1000
runoutput
'full'
pdb_output_freq
10
pressurefreq
20
trmaxdispfreq
1000
volmaxdispfreq
1000
potentialstyle
'internal'
ffnumber
1
ff_filename
/towheebase/ForceFields/towhee_ff_COMPASSv1
classical_potential
'9-6'       
classical_mixrule
'Sixth Power'
lshift
.false.
ltailc
.false.
rmin  
1.0d0 
rcut  
20.0d0
rcutin 
10.0d0 
electrostatic_form
'coulomb'
coulombstyle
'minimum image'
dielect
1.0d0
linit   
.true. 
initboxtype
'dimensions'
initstyle
'template'
initlattice
'simple cubic'
initmol
1
inix iniy iniz
1 1 1
hmatrix
40.0 0.0 0.0
0.0 40.0 0.0
0.0 0.0 40.0
pm1boxcbswap
0.0d0
          pm1cbswmt
          1.0d0
pmavb1    
0.0d0     
          pmavb1in
          0.5d0
          pmavb1mt
          1.0d0
          pmavb1ct
          1.0d0
          avb1rad
          5.0d0
pmavb2
0.0d0     
          pmavb2in
          0.5d0
          pmavb2mt
          1.0d0
          pmavb2ct
          1.0d0
          avb2rad
          5.0d0
pmavb3
0.0d0     
          pmavb3mt
          1.0d0
          pmavb3ct
          1.0d0
          avb3rad
          5.0d0
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
0.0d0
          pmplanebox
          1.0d0
          planewidth
          3.0d0
pmrow
0.0d0
          pmrowbox
          1.0d0
          rowwidth
          3.0d0
pmtraat
0.0d0
          pmtamt
          1.0d0
          rmtraa
          0.5d0 
          tatraa
          0.5d0
pmtracm
0.0d0
          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'
#Compass methanol
input_style
'basic connectivity map'
nunit
6
nmaxcbmc
6
lpdbnames
F
forcefield
'COMPASSv1'
charge_assignment
'bond increment'
unit ntype
1    'c4o'
vibration
4
2 3 4 5
improper torsion
0
unit ntype
2    'h1' 
vibration
1
1
improper torsion
0
unit ntype
3    'h1' 
vibration
1
1
improper torsion
0
unit ntype
4    'h1' 
vibration
1
1
improper torsion
0
unit ntype
5    'o2h'
vibration
2
1 6
improper torsion
0
unit ntype
6    'h1o'
vibration
1
5
improper torsion
0