inputformat
'Towhee'
ensemble
'uvt'
temperature
256.0d0
nmolty
2
nmolectyp
1 200
chempot
0.0 737.579d0
numboxes
1
stepstyle
'moves'
nstep
100
printfreq
10   
blocksize
20
moviefreq
100000
backupfreq
1000
runoutput
'full'
pdb_output_freq
100000
louthist
T
hist_label
 1
hist_suffix
'd'
hist_nequil
 10
histcalcfreq
5
histdumpfreq
10
pressurefreq
20
trmaxdispfreq
1000
volmaxdispfreq
1000
potentialstyle
'internal'
ffnumber
1
ff_filename
/towheebase/ForceFields/towhee_ff_Walt2001
classical_potential
'Lennard-Jones'       
classical_mixrule
'Explicit'
lshift
.false.
ltailc
.true.
rmin  
1.0d0 
rcut  
9.5d0
rcutin 
5.0d0 
electrostatic_form
'coulomb'
coulombstyle
'ewald_fixed_kmax'
kalp 
5.6d0
kmax
5
dielect
1.0d0
linit   
T
initboxtype
'dimensions'
initstyle
'nanotube' 'full cbmc'
initlattice
'simple cubic' 'simple cubic' 
initmol
1 0
inix iniy iniz
5    5    5   
hmatrix
25.0d0 0.0d0 0.0d0
0.0d0   25.0d0  0.0d0
0.0d0 0.0d0  25.0d0   
pmuvtcbswap
0.25d0
          pmuvtcbmt
          0.0d0 1.0d0
pm1boxcbswap
0.0d0
          pm1cbswmt
          0.0d0 1.0d0
pmavb1    
0.0d0     
          pmavb1in
          0.5d0
          pmavb1mt
          1.0d0 1.0d0
          pmavb1ct
          1.0d0 1.0d0
          1.0d0 1.0d0
          avb1rad
          5.0d0
pmavb2
0.0d0     
          pmavb2in
          0.5
          pmavb2mt
          1.0d0 1.0d0
          pmavb2ct
          1.0d0 1.0d0
          1.0d0 1.0d0
          avb2rad
          5.0d0
pmavb3
0.0d0     
          pmavb3mt
          1.0d0 1.0d0
          pmavb3ct
          1.0d0 1.0d0
          1.0d0 1.0d0
          avb3rad
          5.0d0
pmcb
0.50d0
          pmcbmt
          0.0d0 1.0d0 
          pmall
          0.0d0 0.0d0
pmback
0.0d0
          pmbkmt
          0.0d0 1.0d0
pmpivot
0.0d0
          pmpivmt
          0.0d0 1.0d0
pmconrot
0.0d0
          pmcrmt
          0.0d0 1.0d0
pmcrback
0.0d0
          pmcrbmt
          0.0d0 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 0.0d0     	
          rmtraa
          0.5d0 
          tatraa
          0.5d0
pmtracm
0.75d0
          pmtcmt          
          0.1d0 1.0d0      	
          rmtrac
          0.5d0 
          tatrac
          0.5d0
pmrotate
1.0d0
          pmromt  
          0.1d0 1.0d0
          rmrot
          0.05d0
          tarot
          0.5d0
cbmc_formulation
'Martin and Siepmann 1999 + Martin and Thompson 2004'
cbmc_setting_style
'default ideal'
#nanotube
input_style
'nanotube builder'
forcefield
'Walt2001'
atomname
'C'
qqatom
0.0d0
nanotube_n
16
nanotube_m
0
nanotube_ncells
5
nanotube_bondlength
1.418d0
#water
input_style
'basic connectivity map'
nunit
3
nmaxcbmc
3
lpdbnames
F
forcefield
'Walt2001'
charge_assignment
'bond increment'
unit ntype
1    'H'
vibration
1
2
improper
0
unit ntype
2    'O'
vibration
2
1 3
improper
0
unit ntype
3    'H'
vibration
1
2
improper
0