Mod:Hunt Research Group/center of mass
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Code to Calculate the Center of Mass (CoM) and produce xyz file with CoM
- What the program does?
- 1. The script can read an XYZ or Gausslain log file and extract its coordinates
- 2. Then it calculates the center of mass (CoM) from those coordinates
- 3. It then saves the file_with_COM.xyz to the current directory with a dummy atom (X) with CoM corordinates
