Dear all,

When I use the 3D Atomistic Trajectory document as the input document to restart a dynamics through UI, it runs well, as shown in these two figures before:

The step is 18001100 and the temperature of my system is 378.842K, as shown below, that is corresponding of my previous data

However, when I use perl script to do this job, my perl script is shown below:

#!perl

use strict;
use Math::Trig;
use MaterialsScript qw(:all);

my \$doc = \$Documents{"MFI5.xtd"};
my \$totalTime1 = 3600; # ps

my \$interval = 360; #ps

my \$forceAmplitude = 507.5; # kcal/mol/A

my \$forcite = Modules->Forcite;
my \$dynamics = \$forcite->Dynamics;

my \$xtd = \$dynamics->Run(\$doc, Settings(NumberOfSteps => 1))->Trajectory;

Modules->Forcite->ChangeSettings(Settings(
TrajectoryRestart => "Yes",
AppendTrajectory => "Yes"));

for(my \$time1 = 0; \$time1 < \$totalTime1; \$time1 += \$interval)
{
my \$force1 = \$forceAmplitude*(\$time1/\$totalTime1);
printf("%12.6f %12.6f\n", \$time1, \$force1);

my \$externalForceStrength = \$force1;

my \$results = \$dynamics->Run(\$xtd, Settings(
Ensemble3D => "NVE",

TimeStep=> 2,

InitialVelocities=>"Current",
NumberOfSteps=>180000,
TrajectoryFrequency=>180000,

CurrentForcefield=>"Dreiding",
Quality=>"Coarse",
ChargeAssignment=>"Use current",


ExternalForceSet => "Top",
ExternalForceStrength => \$externalForceStrength,
ExternalForceX=>0,
ExternalForceY=>-1,
ExternalForceZ=>0,
CounterExternalForce=> "No"
));
}

The step is only 600 and the temperature of my system is 338.376K, as shown below, which is not correspending with my previous data,what's wrong about my script? Thanks.

Best regards,

Yours

CHENG Xu