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?
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
Deepali Sharma
