[CP2K-user] How to plot RDFs for NPT simulation in VMD?
Ant
ant... at gmail.com
Mon Oct 21 10:01:53 UTC 2019
Dear all:
I already have CP2K NPT simulation results. How can I plot RDFs? The VMD
GUI allows only one cell parameter specification, but my cell
volumes/parameters vary at each time step. Is there another plotting code
that deals with NPT output or that post-processes CP2K .xyz files according
to the .cell file output?
I read that it is possible to specify in the input file that output should
be corrected at run time for varying cell volume, but I didn't do this and
can't rerun the simulations. Any advice would be great. Thank you.
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