Dear all,
I have this cp2k output file from a MD run MD-pos-1.xyz which has iteration number vs atomic coordinates information. I want to calculate charges for each atom for each iteration number. Is there a way to do this automatically? I tried running a single point calculation with the above MD-pos-1.xyz in cp2k but it considers only i=0 configuration and stops. Looking forward for an answer.
Regards,
Raghav
xyz file does not contain this information. You need to perform QM calculation to get the atomic charge with fitting methods such as RESP.
Hi Zhaoxi Sun,
Thanks a lot for your answer but I already know that, my question is how to do that calculation iteratively for all time steps in the xyz file, without doing separate calculations for each time step.
Regards
Raghav
Dear friend, Raghav Saxena.
If you use the “REFTRAJ” keyword in your calculations in CP2K to follow your trajectories, then you might look at these keywords: FIRST_SNAPSHOT, LAST_SNAPSHOT and STRIDE.
- Badges
- Science topic
- Similar topics
- Biological Science
- Kinesiology
- Running