inputformat
'Towhee'
ensemble
'npt'
temperature
1000.0d0
pressure
100.0d0
nmolty
2
nmolectyp
2000 2000
numboxes
1
stepstyle
'cycles'
nstep
0
controlstyle
'equilibration'
potentialstyle
'internal'
ffnumber
1
ff_filename
/towheebase/ForceFields/towhee_ff_Hoyt2003
classical_potential
'Embedded Atom Method'       
interpolatestyle
'cubicspline'
rcut
1.0d0
electrostatic_form
'none'
linit
T
initboxtype
'dimensions'
initstyle
'coords' 'coords'
initlattice
'none' 'none'
initmol
2000 2000
inix iniy iniz
27   27   28
hmatrix
36.3282601 0.0d0 0.0d0
0.0d0  36.3308503  0.0d0
0.0d0 0.0d0  36.3231923
pmvol
0.01d0
          pmvlpr
          1.0d0
          rmvol
          10.0d0
          tavol
          0.5d0
pmtracm
1.0d0
          pmtcmt
          1.0d0 1.0d0
          rmtrac
          0.5d0
          tatrac
          0.5d0
#copper
input_style
'basic connectivity map'
nunit
1
nmaxcbmc
1
lpdbnames
F
forcefield
'Hoyt2003'
charge_assignment
'manual'
unit ntype qqatom
1    'Cu' 0.0d0
vibration
0
improper torsion
0
# lead
input_style
'basic connectivity map'
nunit
1
nmaxcbmc
1
lpdbnames
F
forcefield
'Hoyt2003'
charge_assignment
'manual'
unit ntype qqatom
1    'Pb' 0.0d0
vibration
0
improper torsion
0
