NPT calculation on CP2K

Alex nedo... at gmail.com
Wed Oct 22 22:52:12 UTC 2014


Have you guys figured this out? It would indeed be neat if VMD could read 
the box size for rdf calculations from trajectory, but the only thing I see 
here (running a NPT simulation) is an xyz file, which does not seem to 
include box size at every step.
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