center_of_mass calculates the center of mass of a given molecular structure. It reads a .xyz file and writes out a new file containing an extra particle (labeled XX) that can be used to center the coordinates at origin.
center_of_mass is a free software written in Fortran 2003 language, being available at https://github.com/colombarifm/center_of_mass under the GPLv3+ License. It runs under Linux environment with gfortran/gcc 5.4+ compilers.
center_of_mass --input [FILEIN] --output [FILEOUT] --center [TRUE/FALSE]
[FILEIN]: initial .xyz coordinate file.[FILEOUT]: final .xyz coordinate file.[TRUE/FALSE]: place the COM at (0,0,0) ?