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Deepali SharmaDeepali Sharma 

Dmol3 perl script for simulated annealing

Hi,
I want to run the Dmol3 script for simulated annealing. Could you please help me on how to add the number of steps in the perl script given below; in other words, what variable can be used for Dmol3 to control the number of molecular dynamics steps in the script?
 
#!perl
 
use strict;
use Getopt::Long;
use MaterialsScript qw(:all);
 
my $xsdDoc1 = "test";
 
Modules->DMol3->ChangeSettings([UseSymmetry=>0,Quality=>"Coarse",SpinUnrestricted=>"Yes",
                        TheoryLevel=>"LDA", LocalFunctional=>"VWN",
                        UseSmearing=>"Yes",Smearing=>"0.005", Basis=>"MIN",
                        CalculateChargeDensity=>"Field", GridInterval=>"0.25", Ensemble => "NVT",
                        Temperature => "300" ]);
 
my $doc1 = $Documents{"$xsdDoc1.xsd"};
 
Modules->DMol3->Dynamics->Run($doc1)

Deepali Sharma


 
Felix HankeFelix Hanke
Hi, 
the parameter you are looking for is NumSteps=>{step number}. You can easily check for the scripted name of a parameter when you set up the desired calculation on the user interface and then use the copyscript functionality on the run button to generate the corresponding script. 
All the best, 
Felix