How to compute coordinate of center of mass of a molecule and print in output in LAMMPS ?
Regards;
Samira;
http://lammps.sandia.gov/doc/compute_com_molecule.html
Oleg.
21.10.2012, 19:56, "Samirasadat Mahdavi" <[email protected]...>:
Or put the atoms of the molecule in a group and use
the variable command with its xcm() option.
Steve