[CP2K-user] Thoughts on RDFs for NPT ensemble simulations?

[Ant]

Update:

It would be great if someone could provide some guidance on how to use CP2K 
to plot RDFs for existing NPT simulations (where the cell volume/parameter 
varies at each timestep).  VMD accepts only a single volume value.

Travis, who commented earlier, has provided part of a solution (using 
REFTAJ to read a trajectory back into CP2K and, I think, to modify it so it 
can be read into VMD), but unfortunately, as a near-newbie, I don't know 
what the next step would be.  I know I would need to feed in the changing 
call parameters at each timestep from my *.cell files, but don't know how 
to do this and also don't know what I would need to do in VMD to get 
accurate RDFs from it (I'd still need to enter a volume value in the RDF 
GUI and don't know what that should be).  There doesn't appear to be any 
documentation on this online, but I suspect it must exist because I expect 
that other people must have wanted to plot NPT RDFs.  If anyone knows of 
any, I would be grateful to know where to find it.

Travis made a helpful suggestion about using the travis code.  I have run 
some examples, but it doesn't seem to do what I need it to.  I have run ab 
initio simulations and TRAVIS seems only to be able to calculate RDFs when 
all possible complexes are identified.  This would take a very long time 
for my system and for all of my simulations.  In fact I want RDFs and 
running coordination numbers in part to identify the chemical complexes.

If anyone has any hints at all, I would be willing to pay at this point for 
advice if anyone knows of anyone who deals with small jobs.  I understand 
from Travis that it is possible to create output for NPT simulations that 
is readable by NPT for making RDFs, but unfortunately, I can't rerun my 
simulations.  Thank you very much.
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