[CP2K-user] [CP2K:19720] NPT metadynamics?

'Karl Irikura' via cp2k cp2k at googlegroups.com
Wed Jan 10 15:02:41 UTC 2024


Dear CP2K experts,

I would like to learn how to do computations like those described in 
[doi: 10.1021/acs.jpcb.5b05211]. I would like to study the effect of 
pressure.  Is this possible using CP2K?  

If it is, can you suggest how I should learn the technical part?  
Unfortunately I have no experience with either MD or PBC-electronic 
structure. 

Thanks for any advice,
Karl

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