[CP2K-user] [CP2K:17065] generating molecular configurations with TMC

fsai...@gmail.com fsaizpoy at gmail.com
Wed Jun 1 09:58:42 UTC 2022

Dear all:
I would like to ask if CP2k has a capability of generating an ensemble of N 
configurations for an organic molecule from an initial geometry prescribed 
with a PDB file. I am curious if this task could be done with Tree Monte 
Carlo by which CP2K yields these configurations much faster than running a 
long AIMD simulation with this molecule.

Best regards,
 - Fernan Saiz, PhD
Scientific Data Engineer
ALBA Synchroton

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