inputformat
'Towhee'
randomseed
1302002
random_luxlevel
3
random_allow_restart
T
ensemble
'nvt'
temperature
300.0d0
nmolty
2
nmolectyp
2000 2000
numboxes
1
stepstyle
'cycles'
nstep
0
printfreq
1000
blocksize
2000
moviefreq
1000
backupfreq
1000
runoutput
'full'
pdb_output_freq
10
pressurefreq
2000
trmaxdispfreq
1000
volmaxdispfreq
1000
potentialstyle
'internal'
ffnumber
1
ff_filename
/usr/share/towhee/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
pm1boxcbswap
0.0d0
          pm1cbswmt
          1.0d0 1.0d0
pmavb1
0.0d0
          pmavb1in
          0.5d0
          pmavb1mt
          1.0d0 1.0d0
          pmavb1ct
          1.0d0 1.0d0
          1.0d0 1.0d0
          avb1rad
          0.05d0
pmavb2
0.0d0
          pmavb2in
          0.5d0
          pmavb2mt
          1.0d0 1.0d0
          pmavb2ct
          1.0d0 1.0d0
          1.0d0 1.0d0
          avb2rad
          0.05d0
pmavb3
0.0d0
          pmavb3mt
          1.0d0 1.0d0
          pmavb3ct
          1.0d0 1.0d0
          1.0d0 1.0d0
          avb3rad
          0.05d0
pmcb
0.0d0
          pmcbmt
          1.0d0 1.0d0
          pmall
          0.0d0 0.0d0
pmback
0.0d0
          pmbkmt
          1.0d0 1.0d0
pmpivot
0.0d0
          pmpivmt
          1.0d0 1.0d0
pmconrot
0.0d0
          pmcrmt
          1.0d0 1.0d0
pmcrback
0.0d0
          pmcrbmt
          1.0d0 1.0d0
pmplane
0.0d0
          pmplanebox
          1.0d0
          planewidth
          1.0d0
pmrow
0.0d0
          pmrowbox
          1.0d0
          rowwidth
          1.0d0
pmtraat
0.0d0
          pmtamt
          1.0d0 1.0d0
          rmtraa
          0.5d0
          tatraa
          0.5d0
pmtracm
1.0d0
          pmtcmt
          1.0d0 1.0d0
          rmtrac
          0.5d0
          tatrac
          0.5d0
pmrotate
0.0d0
          pmromt
          1.0d0 1.0d0
          rmrot
          0.05d0
          tarot
          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
