inputformat
'Towhee'
ensemble
'nvt'
temperature
298.15d0
nmolty
1
nmolectyp
1
numboxes
1
stepstyle
'cycles'
nstep
0
printfreq
1   
blocksize
2500
moviefreq
100
backupfreq  
1000
runoutput
'full'
pdb_output_freq
0
loutdft 
F
loutlammps
.false.
pressurefreq
2000
trmaxdispfreq
10
volmaxdispfreq
5000
potentialstyle
'internal'
ffnumber
1
ff_filename
/towheebase/ForceFields/towhee_ff_Charmm27
classical_potential
'Lennard-Jones'       
classical_mixrule
'Lorentz-Berthelot'
lshift
.false.
ltailc
.false.
rmin  
0.1d0 
rcut  
9.0d0
rcutin 
9.0d0 
electrostatic_form
'coulomb'
coulombstyle
'minimum image'
dielect
1.0d0
linit   
.true. 
initboxtype
'dimensions'
initstyle
'coords'
initlattice
'none'
initmol
1
inix iniy iniz
1    1    1
hmatrix
100.0 0.0 0.0
0.0 100.0 0.0
0.0 0.0 100.0
pmpivot
1.0d0
          pmpivmt
          1.0d0
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
'global gaussian'
sdevtor
20.0d0
nch_tor
360 
nch_tor_connect
360
cbmc_bend_generation
'global gaussian'
sdevbena
10.0d0
sdevbenb
20.0d0
nch_bend_a
100
nch_bend_b
100
cbmc_bond_generation
'global gaussian'
sdevvib
0.1d0
nch_vib
100
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'
input_style
'nucleic acid builder'
nunit
5
nmaxcbmc
5
terminus
3
forcefield
'Charmm27'
monomername
'C'
'G'
'A'
'U'
'G'

