[CP2K-user] How to average the force when doing constraint MD
Junbo Lu
luju... at gmail.com
Thu Dec 24 02:20:25 UTC 2020
Hello everyone,
I try to use CP2K to do constraint MD to obtain force. For each point,
I need to average force from Lagrange file generated by CP2K. I have a
question: do we need to average forces of all frames or of equilibrium
frames?
With my best regards,
Junbo
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201223/7506418f/attachment.htm>
More information about the CP2K-user
mailing list