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Forcite.pl
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Forcite.pl
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#!perl
use strict;
use Getopt::Long;
use MaterialsScript qw(:all);
my $doc = Documents->Import("zeolite.xsd");
###############################################################
Modules->Forcite->ChangeSettings([Ensemble3D => "NVT",
AssignForcefieldTypes => "Yes",
AssignChargeGroups => "Yes",
ChargeAssignment => "Forcefield assigned",
"3DPeriodicElectrostaticSummationMethod" => "Ewald",
"3DPeriodicvdWSummationMethod" => "Atom based",
Temperature => 298,
InitialVelocities => "Random",
NumberOfSteps => 21000000,
WriteForces => "No",
EnergyDeviation => 50000,
RandomSeed => 1,
TimeStep => 1,
WriteVelocities => "No",
TrajectoryFrequency => 1000,
Thermostat => "Nose",
TrajectoryRestart => "No",
CurrentForcefield => "COMPASS",
Quality => "Medium"]);
my $results = Modules->Forcite->Dynamics->Run($doc);