<div>Dear all:</div><div>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.</div><div><br></div><div>Best regards,</div><div> - Fernan Saiz, PhD</div><div>Scientific Data Engineer<br></div><div>ALBA Synchroton<br></div><div><br></div><div><br></div>
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