add energy.pl

WRao96 · May 1, 2020 · 2e8b4e4 · 2e8b4e4
1 parent cbe691f
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diff --git a/Energy.pl b/Energy.pl
@@ -0,0 +1,9 @@
+#!perl
+
+use strict;
+use Getopt::Long;
+use MaterialsScript qw(:all);
+
+my $doc = Documents->Import("MOR_CH4.xtd");
+
+my $results = Modules->Forcite->Energy->Run($doc,Settings(CurrentForcefield => "COMPASS"));
diff --git a/README.md b/README.md
@@ -1,7 +1,7 @@
 # Materials-Studio-script
 All scripts can be executed on server, in order to free your PC
 ## Forcite.pl
-Do molecular dynamics, such as NPT, NVT, N\muT Simulation
+Do molecular dynamics, such as NPT, NVT, N$\mu$T Simulation
 
 ## MSD.pl
 Calculate Mean Square Displacement calculation, which can be done on PC, while it may cost much time or memory, executing on Server is a better choice obviously.
@@ -14,3 +14,6 @@ Calculate structure with low energy
 
 ## Center.pl 
 Dynamics information is stored in '*.trj' file, we can get trajectory information of every center of every molecule by this script.
+
+## Energy.pl
+Calculate total energy of periodic structure,and input files are including *.trj and *.xtd file