[CP2K-user] Thoughts on RDFs for NPT ensemble simulations?
ant... at gmail.com
Tue Aug 27 15:43:01 UTC 2019
Thank you very much, Travis, for all your time. I'm sorry to impose.
Unfortunately, if I understand you correctly, this won't work for me
because I have multiple atom types in my system. I have been experimenting
with travis today and it seems like if I turn off molecule recognition,
there's no way to differentiate between atom types 9I may be wrong).
The great thing about VMD for me is that I can calculate RDFs for (for
example) "name H" "name H" and "name O" "name H" and "name O name O" and
"name Si" "name O" (and so on) for every possible pair in my system, where
the first atom in a pair is the one of interest (from which an RDF is
calculated). In travis, I have figured out how to switch off the
molecules, but don't know how to define that I want RDFs for a particular
pair pair. I can't figure out exactly what is going on, but have a vague
feeling that travis is calculating RDFs based on all of the atoms in the
system, not the specific pairs I want.
It seems so odd that there isn't more available on how to deal with NPT
RDFs in general. I don't know if this is maybe something everyone just
knows how to do. Unfortunately, I don't have coworkers to ask and I hate
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