inputformat
'Towhee'
randomseed
1302002
random_luxlevel
3
random_allow_restart
T
ensemble
'nvt'
temperature
1.0d0
nmolty
1
nmolectyp
1
numboxes
1
stepstyle
'cycles'
nstep
10
printfreq 
1   
blocksize 
2
moviefreq
100000
backupfreq  
1000
runoutput
'full'
pdb_ouput_freq
1
loutdft 
.true.  
loutlammps
.false.
pressurefreq
20
trmaxdispfreq
2
volmaxdispfreq
2
chempotperstep
0
potentialstyle
'internal'
ffnumber
1
ff_filename
/usr/share/towhee/ForceFields/towhee_ff_LJium
classical_potential
'Lennard-Jones'       
classical_mixrule
'Lorentz-Berthelot'
lshift
.true.
ltailc
.false.
rmin  
0.5d0 
rcut  
2.0d0
rcutin 
2.0d0 
electrostatic_form
'none'
nfield
0
solvation_style
'external'
solvation_type
'tramonto'
linit   
.false.
initboxtype
'dimensions'
initstyle
'full cbmc'
initlattice
'simple cubic'
initmol
1
inix iniy iniz
1    1    1
hmatrix
15.0d0 0.0d0 0.0d0
0.0d0  15.0d0  0.0d0
0.0d0 0.0d0  15.0d0   
pm1boxcbswap
0.0d0
          pm1cbswmt
          1.0d0
pmavb1    
0.0d0     
          pmavb1in
          0.5d0
          pmavb1mt
          1.0d0
          pmavb1ct
          1.0d0
          avb1rad
          1.0d0
pmavb2
0.0d0     
          pmavb2in
          0.5d0
          pmavb2mt
          1.0d0
          pmavb2ct
          1.0d0
          avb2rad
          1.0d0
pmavb3
0.0d0     
          pmavb3mt
          1.0d0
          pmavb3ct
          1.0d0
          avb3rad
          1.0d0
pmcb
1.0d0
          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
          1.0d0
pmrow
0.00d0
          pmrowbox
          1.0d0
          rowwidth
          1.0d0
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
0.0d0
          pmromt  
          1.0d0
          rmrot
          0.05d0
          tarot
          0.5d0
cbmc_formulation
'Martin and Siepmann 1999 + Martin and Thompson 2004'
cbmc_setting_style
'explicit'
cbmc_nb_one_generation
'uniform'
nch_nb_one
10     
nch_nb
10
cbmc_dihedral_generation
'ideal'
nch_tor
360
nch_tor_connect
360
cbmc_bend_generation
'ideal'
nch_bend_a
100 	
nch_bend_b
100 
cbmc_bond_generation
'r^2 with bounds'
vibrang
0.85 1.15	
nch_vib
1
two_bond_fixed_endpoint_bias_style
'analytic Boltzmann dihedral energy sum'
three_bond_fixed_endpoint_bias_style
'analytic using max and min 2-4 distance'
#lennard-jones chain
input_style
'basic connectivity map'
nunit
10
nmaxcbmc
10
lpdbnames
F
forcefield
'LJium'
charge_assignment
'manual'
unit ntype qqatom
1    'lj1.0' 0.0d0
vibration
1
2
improper torsion
0
unit ntype qqatom
2    'lj1.0' 0.0d0
vibration
2
1 3
improper torsion
0
unit ntype qqatom
3    'lj1.0' 0.0d0
vibration
2
2 4
improper torsion
0
unit ntype qqatom
4    'lj1.0' 0.0d0
vibration
2
3 5
improper torsion
0
unit ntype qqatom
5    'lj1.0' 0.0d0
vibration
2
4 6
improper torsion
0
unit ntype qqatom
6    'lj1.0' 0.0d0
vibration
2
5 7
improper torsion
0
unit ntype qqatom
7    'lj1.0' 0.0d0
vibration
2
6 8
improper torsion
0
unit ntype qqatom
8    'lj1.0' 0.0d0
vibration
2
7 9
improper torsion
0
unit ntype qqatom
9    'lj1.0' 0.0d0
vibration
2
8 10
improper torsion
0
unit ntype qqatom
10    'lj1.0' 0.0d0
vibration
1
9
improper torsion
0