How can I calculate center of mass for a molecule(AU)?
Hello every body
I want to calculate the center of mass for a molecule I want to know which atom the center of mass hold on.
pleas give me a full help.
thanks
Take a look at gmx traj tool
https://manual.gromacs.org/documentation/2018/onlinehelp/gmx-traj.html
with the flag -com you will get the center of mass of the selected group. It most likely won't fall on top of another atom anyway, but you can look for the nearest one, if needed.
Best
Nicola
How about calculating that in Materials Studio?
I tried the perl script below:
#!perl
use strict;
use Getopt::Long;
use MaterialsScript qw(:all);
# Open the document
my $doc = Documents->Import("D:/Z/POO_Files/Documents/POP/629815-QESJAA-cek.xsd");
my $molecule = $doc->Molecule;
my $center = $molecule->CenterOfMass;
printf("CenterOfMass is: %.3f, %.3f, %.3f (Å)\n", $center->X, $center->Y, $center->Z);
However, after debugging, it says:
There are no objects in the "Molecules" collection (function/property "Molecule")
Well, I confirm that there is a molecule inside.
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