Hi, I want to perform NPT MD Calcululations using Forcite and I want to store the result of each calculation in a separate file. I wrote a script where I take initial structure Input_filse.xsd, then I run one NPT to produce SubFile_0.xtd and then 4 different runs with 4 different temperatures creating files SubFile1-4.xtd. Problem is that when i run the script it creates Initial_file.xtd (no idea why, could not find in API info) and 5 subfiled Sub_File0-4.xtd but empty. Do you know the solution to problem?

#!perl

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

my \\\$T_init = 298;
my \\\$T_final = 600;
my \\\$no = 80;
my \\\$FF = "COMPASS";
my \\\$doc = \\\$Documents{'Initial_file.xsd'};

my \\\$results = Modules->Forcite->Dynamics->Run(\\\$doc, Settings(
CurrentForcefield => \\\$FF,
Ensemble3D => "NPT",
Temperature => \\\$T_init,
Thermostat => "Nose",
Pressure => 0.000101,
NumberOfSteps => 10,
TrajectoryFrequency => 5,
StressXX => -0.000101,
StressYY => -0.000101,
StressZZ => -0.000101));
my \\\$outTrajectory = Documents->New("SubFile_0.xtd");
\\\$outTrajectory = \\\$results->Trajectory;

for ( \\\$i = 1;\\\$i<=4;++\\\$i) {
my \\\$results = Modules->Forcite->Dynamics->Run(\\\$outTrajectory, Settings(
CurrentForcefield => \\\$FF,
TrajectoryRestart => "Yes",
AppendTrajectory => "Yes",
Ensemble3D => "NPT",
Thermostat => "Nose",
Temperature => \\\$T_init-5*\\\$i,
Pressure => 0.000101,
NumberOfSteps => 10,
TrajectoryFrequency => 1,
StressXX => -0.000101,
StressYY => -0.000101,
StressZZ => -0.000101));
my \\\$outTrajectory = Documents->New("SubFile_".\\\$i.".xtd");
\\\$outTrajectory = \\\$results->Trajectory;

print \\\$i."\\n";
}

Lukasz