inputformat
'Towhee'
ensemble
'npt'
temperature
1.0d0
pressure
1.0d0
nmolty
2
nmolectyp
13  76
numboxes
1
stepstyle
'cycles'
nstep
1
printfreq
100
blocksize
100
moviefreq
100
backupfreq
100
runoutput
'full'
pdb_output_freq
10
loutlammps
.true.
pressurefreq
1000
trmaxdispfreq
1
volmaxdispfreq
1
potentialstyle
'internal'
ffnumber
1
ff_filename
/towheebase/ForceFields/towhee_ff_ParkHijazi
classical_potential
'Embedded Atom Method'       
interpolatestyle
'cubicspline'
rcut
1.0d0
electrostatic_form
'none'
linit
T
initboxtype
'dimensions'
initstyle
'coords' 'coords'
initlattice
'none' 'none'
initmol
13  76
inix iniy iniz
5  5  5
hmatrix
14.0 0d0 0.0d0
0.0d0  14.0  0.0d0
0.0d0 0.0d0  14.0
pm1boxcbswap
0.0d0
          pm1cbswmt
          0.5d0 1.0d0
pm1boxcomswitch
1.0d0
          pm1comswbox
          1.0d0 
          pm1comswpair
          1.0d0 
pmplane
0.0d0
          pmplanebox
          1.0d0
          planewidth
          1.0d0
pmrow
0.0d0
          pmrowbox
          1.0d0
          rowwidth
          1.0d0
pmtracm
0.0d0
          pmtcmt
          0.5d0 1.0d0
          rmtrac
          0.5d0
          tatrac
          0.5d0
#copper
input_style
'basic connectivity map'
nunit
1
nmaxcbmc
1
lpdbnames
F
forcefield
'ParkHijazi'
charge_assignment
'manual'
unit ntype qqatom
1    'Cu' 0.0d0
vibration
0
improper torsion
0
#gold
input_style
'basic connectivity map'
nunit
1
nmaxcbmc
1
lpdbnames
F
forcefield
'ParkHijazi'
charge_assignment
'manual'
unit ntype qqatom
1    'Au' 0.0d0
vibration
0
improper torsion
0