inputformat
'Towhee'
randomseed
1302002
random_luxlevel
3
random_allow_restart
T
ensemble
'nvt'
temperature
300.0d0
nmolty
6
nmolectyp
1 1 1 1 1 1 1
numboxes
1
stepstyle
'cycles'
nstep
1
printfreq 
1   
blocksize 
2000
moviefreq
100000
backupfreq  
1000
runoutput
'full'
pdb_output_freq
100000
pressurefreq
20
trmaxdispfreq
1000
volmaxdispfreq
1000
potentialstyle
'internal'
ffnumber
1
ff_filename
/usr/share/towhee/ForceFields/towhee_ff_TraPPE-UA
classical_potential
'Lennard-Jones'       
classical_mixrule
'Lorentz-Berthelot'
lshift
.false.
ltailc
.true.
rmin  
1.0d0 
rcut  
14.0d0
rcutin 
10.0d0 
electrostatic_form
'none'
linit   
T
initboxtype
'dimensions'
initstyle
'full cbmc' 'full cbmc' 'full cbmc' 'full cbmc' 'full cbmc' 'full cbmc'
initlattice
'simple cubic' 'simple cubic' 'simple cubic' 'simple cubic' 'simple cubic' 'simple cubic'
initmol
1 1 1 1 1 1
inix iniy iniz
2    2     2
hmatrix
30.0d0 0.0d0 0.0d0
0.0d0 30.0d0 0.0d0
0.0d0 0.0d0 30.0d0
pmcb
0.33d0     
          pmcbmt
          0.166d0 0.333d0 0.5d0 0.666d0 0.833d0 1.0d0
          pmall
          0.0d0 0.0d0 0.0d0 0.0d0 0.0d0 0.0d0
pmtracm
0.67d0	  
          pmtcmt
          0.166d0 0.333d0 0.5d0 0.666d0 0.833d0 1.0d0
          rmtrac
          0.5d0 
          tatrac
          0.5d0
pmrotate
1.0d0
          pmromt
          0.166d0 0.333d0 0.5d0 0.666d0 0.833d0 1.0d0
          rmrot
          0.05d0
          tarot
          0.5d0
cbmc_formulation
'Martin and Frischknecht 2006'
cbmc_setting_style
'Martin and Frischknecht'
input_style
'advanced connectivity map'
nunit
4
nmaxcbmc
4
lpdbnames
F
forcefield
'TraPPE-UA'
charge_assignment
'bond increment'
improper_assignment
'none'
match_style
'stereoselective'
unit ntype
1    'CH3*(sp3)'
vibration
1
2 'single'
unit ntype
2    'CHc=c(sp2)'
vibration
2
1 'single'
3 'double'
unit ntype
3    'CHc=c(sp2)'
vibration
2
2 'double'
4 'single'
unit ntype
4    'CH3*(sp3)'
vibration
1
3 'single'
special_torsion_count
1
1 2 3 4 'cis'
input_style
'advanced connectivity map'
nunit
4
nmaxcbmc
4
lpdbnames
F
forcefield
'TraPPE-UA'
charge_assignment
'bond increment'
improper_assignment
'none'
match_style
'stereoselective'
unit ntype
1    'CH3*(sp3)'
vibration
1
2 'single'
unit ntype
2    'CHc=c(sp2)'
vibration
2
1 'single'
3 'double'
unit ntype
3    'CHc=c(sp2)'
vibration
2
2 'double'
4 'single'
unit ntype
4    'CH3*(sp3)'
vibration
1
3 'single'
special_torsion_count
1
4 3 2 1 'trans'
input_style
'advanced connectivity map'
nunit
5
nmaxcbmc
5
lpdbnames
F
forcefield
'TraPPE-UA'
charge_assignment
'bond increment'
improper_assignment
'none'
match_style
'stereoselective'
unit ntype
1    'CH3*(sp3)'
vibration
1
2 'single'
unit ntype
2    'CHc=c(sp2)'
vibration
2
1 'single'
3 'double'
unit ntype
3    'Ccc=c(sp2)'
vibration
3
2 'double'
4 'single'
5 'single'
unit ntype
4    'CH3*(sp3)'
vibration
1
3 'single'
unit ntype
5    'CH3*(sp3)'
vibration
1
3 'single'
special_torsion_count
2
1 2 3 4 'trans'
1 2 3 5 'cis'
#benzene
input_style
'advanced connectivity map'
nunit
6
nmaxcbmc
6
lpdbnames
F
forcefield
'TraPPE-UA'
charge_assignment
'bond increment'
improper_assignment
'none'
match_style
'standard'
unit ntype
1    'CHaa(aro)'
vibration
2
6 'aromatic'
2 'aromatic'
unit ntype
2    'CHaa(aro)'
vibration
2
1 'aromatic'
3 'aromatic'
unit ntype
3    'CHaa(aro)'
vibration
2
2 'aromatic'
4 'aromatic'
unit ntype
4    'CHaa(aro)'
vibration
2
3 'aromatic'
5 'aromatic'
unit ntype
5    'CHaa(aro)'
vibration
2
4 'aromatic'
6 'aromatic'
unit ntype
6    'CHaa(aro)'
vibration
2
5 'aromatic'
1 'aromatic'
#propylbenzene
input_style
'advanced connectivity map'
nunit
9
nmaxcbmc
9
lpdbnames
F
forcefield
'TraPPE-UA'
charge_assignment
'bond increment'
improper_assignment
'none'
match_style
'standard'
unit ntype
1    'Caac(aro)'
vibration
3
6 'aromatic'
2 'aromatic'
7 'single'
unit ntype
2    'CHaa(aro)'
vibration
2
1 'aromatic'
3 'aromatic'
unit ntype
3    'CHaa(aro)'
vibration
2
2 'aromatic'
4 'aromatic'
unit ntype
4    'CHaa(aro)'
vibration
2
3 'aromatic'
5 'aromatic'
unit ntype
5    'CHaa(aro)'
vibration
2
4 'aromatic'
6 'aromatic'
unit ntype
6    'CHaa(aro)'
vibration
2
5 'aromatic'
1 'aromatic'
unit ntype
7    'CH2**(sp3)'
vibration
2
1 'single'
8 'single'
unit ntype
8    'CH2**(sp3)'
vibration
2
7 'single'
9 'single'
unit ntype
9    'CH3*(sp3)'
vibration
1
8 'single'
#naphthalene
input_style
'advanced connectivity map'
nunit
10
nmaxcbmc
10
lpdbnames
F
forcefield
'TraPPE-UA'
charge_assignment
'bond increment'
improper_assignment
'none'
match_style
'standard'
unit ntype
1    'CHaa(aro)'
vibration
2
6 'aromatic'
2 'aromatic'
unit ntype
2    'Caaa(aro)'
vibration
3
1 'aromatic'
3 'aromatic'
7 'aromatic'
unit ntype
3    'Caaa(aro)'
vibration
3
2 'aromatic'
4 'aromatic'
10 'aromatic'
unit ntype
4    'CHaa(aro)'
vibration
2
3 'aromatic'
5 'aromatic'
unit ntype
5    'CHaa(aro)'
vibration
2
4 'aromatic'
6 'aromatic'
unit ntype
6    'CHaa(aro)'
vibration
2
5 'aromatic'
1 'aromatic'
unit ntype
7    'CHaa(aro)'
vibration
2
2 'aromatic'
8 'aromatic'
unit ntype
8    'CHaa(aro)'
vibration
2
7 'aromatic'
9 'aromatic'
unit ntype
9    'CHaa(aro)'
vibration
2
8 'aromatic'
10 'aromatic'
unit ntype
10   'CHaa(aro)'
vibration
2
9 'aromatic'
3 'aromatic'
