#!perl

use strict;
use Getopt::Long;
use MaterialsScript qw(:all);

my  $doc = $Documents{"packmol-net-e-gra_nacl.xsd"};


				   
Modules->Forcite->ChangeSettings([
				   ElectricFieldStrength => 1 ,
				   ElectricFieldX => 0,
				   ElectricFieldY => 0,
				   ElectricFieldZ => 1,
				   CounterElectricField =>"No"]);				   
				   
				   
				   					
my $results = Modules->Forcite->Dynamics->Run($doc, Settings(
	Quality => 'Medium',
	CurrentForcefield => 'Universal',
	ChargeAssignment => 'Use current', 
	Ensemble3D => 'NVT', 
	TrajectoryFrequency => 100,
	AssignFixedBonds => 'No'));
my $outTrajectory = $results->Trajectory;



my $results = Modules->Forcite->Dynamics->Run($doc, Settings(
	ChargeAssignment => 'Use current', 
	Ensemble0D => 'NVT', 
	Ensemble3D => 'NVT', 
	Temperature => 300, 
	NumberOfSteps => 8000, 
	TrajectoryFrequency => 8000));
my $outTrajectory = $results->Trajectory;