[gmx-users] COM of a molecule

Sikandar Mashayak symashayak at gmail.com
Fri Aug 2 02:53:56 CEST 2013


I want to determine center of mass position of a molecule given an index of
any of the atoms of the molecule. One may be able to do this if given an
atom index one can access indices and hence the position of all other atoms
belonging to the same molecule. Is there a way to do this in a program
using gmx library?


More information about the gromacs.org_gmx-users mailing list