[CP2K-user] How to constrain z position of a molecule in cp2k when doing metadynamics?
hon...@gmail.com
hongxi... at gmail.com
Mon Jul 19 01:39:28 UTC 2021
Dear cp2k users,
I am trying to simulate a slab system, and would like to constrain one
molecule at the interfacial region. Would that be possible to constrain the
z position of a molecule in some range and do metadynamics? By doing that,
would the free energy be changed because of the constaint? If that is
possible, Could some one provide me the input doing that?
Thanks in advance!
Sincerely
Hongxia
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