[CP2K-user] [CP2K:12425] Re: How to plot RDFs for NPT simulations?

Ant Stone ant... at gmail.com
Fri Oct 25 17:19:13 UTC 2019

Thank you very much for your reply, Travis.

1. This is also what I thought--that I should be able to select particular
atoms by name according to column 3.  This is what I'm doing in the RDF GUI
("name O," etc).  However, when I load the file into VMD, I notice that the
atoms are not distinguished.  They're all the same color--so I assumed the
types aren't being recognized--and the RDF also doesn't look right.  From
what you're saying, the dummy variable are not a problem and I need to keep
looking for a different explanation, so thanks for that advice.  The
original .xyz file loads correctly into VMD.

2. Yes, the cell parameters and coordinates are outputted at the same
frequency.  Again, thank you for confirming what should be going on.  I
will need to keep looking for the reason this is happening.

Appreciate your help a lot.  Thanks.
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