Difference between revisions of "Mod:Hunt Research Group/center of mass"
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(Created page with "===Code to Calculate the Center of Mass (CoM) and produce xyz file with CoM=== : What the program does? :: 1. Calculate the dipole moment using CHELPG charges and check agains...") |
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===Code to Calculate the Center of Mass (CoM) and produce xyz file with CoM=== | ===Code to Calculate the Center of Mass (CoM) and produce xyz file with CoM=== | ||
: What the program does? | : What the program does? | ||
| − | :: 1. | + | :: 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 | ||
Revision as of 01:26, 16 May 2025
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
