inputformat
'Towhee'
random_number_generator
'RANLUX'
random_luxlevel
1
random_seed
12345
random_allow_restart
.false.
ensemble
'uvt'
temperature
1.00D0
tmmc_flag
.true.
nmolty
1
nmolectyp
270
chempot
6.00D0
numboxes
1
stepstyle
'moves'
nstep
1000
printfreq
1000
weight_freq
1000
c_matrix_freq
1000
run_name
'lj.t100r1'
blocksize
100000000
moviefreq
0
backupfreq
0
runoutput
'blocks'
pdb_output_freq
0
loutdft 
.false.  
loutlammps
.false.
louthist
T
hist_label
 1
hist_suffix
'd'
hist_nequil
 0
histcalcfreq
1
histdumpfreq
10000
pressurefreq
0
trmaxdispfreq
10000
volmaxdispfreq
0
chempotperstep
0
potentialstyle
'internal'
ffnumber
1
ff_filename
/towheebase/ForceFields/towhee_ff_LJium
classical_potential
'Lennard-Jones'       
classical_mixrule
'Lorentz-Berthelot'
lshift
.false.
ltailc
.false.
rmin  
0.50d0 
rcut  
2.50D0
rcutin 
1.0D0 
electrostatic_form
'none'
nfield
0
solvation_style
'none'
linit   
T
initboxtype
'dimensions'
initstyle
'full cbmc'
initlattice
'simple cubic' 
initmol
0
inix iniy iniz
0    0     0   
hmatrix
7.0d0 0.0d0 0.0d0
0.0d0   7.0d0  0.0d0
0.0d0 0.0d0  7.0d0   
pmuvtcbswap
0.70d0
          pmuvtcbmt
          1.0d0
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
          0.5
          pmavb2mt
          1.0d0
          pmavb2ct
          1.0d0
          avb2rad
          1.0d0
pmavb3
0.0d0     
          pmavb3mt
          1.0d0
          pmavb3ct
          1.0d0
          avb3rad
          1.0d0
pmcb
0.00d0
          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
1.00d0
          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
'default ideal'
#lennard-jonesium
input_style
'basic connectivity map'
nunit
1
nmaxcbmc
1
lpdbnames
F
forcefield
'LJium'
charge_assignment
'manual'
unit ntype qqatom
1    'lj1.0'  0.0D0
vibration
0
improper
0