求助：用forcite退火时怎么设置退火速率 - 计算化学公社

#!perl
use strict;
use Getopt::Long;
use MaterialsScript qw(:all);
my $finalStructure;
my $doc;
my $allsteps = 3000;
my $Frequency = 1000;
my $timestep = 1;
my $j=0;
for (my $i=0; $i<= 2; ++$i)
{
$j=$j+1;
my $temperature=50+$i*30;
$doc=$Documents{"$i.xsd"};
#########################################
#########################################dynamics
#########################################
my $results = Modules->Forcite->Dynamics->Run($doc, Settings(
Quality => 'Fine',
CurrentForcefield => 'cvff',
Ensemble3D => 'NPT',
Temperature => $temperature,
Pressure => 0.06,
NumberOfSteps => $allsteps,
TimeStep => $timestep,
TrajectoryFrequency => $Frequency,
Thermostat => 'Nose',
EnergyDeviation => 5e+008,
InitialVelocities => 'Current',
StressXX => -0.06,
StressYY => -0.06,
StressZZ => -0.06));
my $trajactory=$results->Trajectory;
$finalStructure=$results->Structure;
#########################################
#########################################analysis
#########################################
my $results = Modules->Forcite->Analysis->MeanSquareDisplacement($trajactory, Settings(
# ActiveDocumentFrameRange => 2-5,
MSDSetA => 'C'));
my $outTable = $results->MSDChartAsStudyTable;
$finalStructure->Saveas("$j.xsd");
$trajactory->Saveas("$i-$temperature.xtd");
$Documents{"$i Energies.xcd"}->Delete;
$Documents{"$i Temperature.xcd"}->Delete;
$Documents{"$i.xsd"}->Delete;
$Documents{"$i.xtd"}->Delete;
$Documents{"$i.txt"}->Delete;
#$Documents{"Status.txt"}->Delete;
$Documents{"$i Cell.xcd"}->Delete;
$Documents{"$i Density.xcd"}->Delete;
$outTable->Saveas("$i-$temperature-Forcite MSD.std");
$Documents{"$i Forcite MSD.xcd"}->Delete;
$Documents{"$i Forcite MSD.std"}->Delete;
#$doc=$finalStructure;
}

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