[CP2K-user] [CP2K:12408] Re: How to plot RDFs for NPT simulations?

[Ant Stone]

Travis, I used your code with my .cell file and trajectory (.xyz)
files--thank you.  Would you happen to have time for a couple of follow-up
questions on this?

1. It generated an output file like the one at the end of this message.
When I read it into VMD, it seemed to show all atoms as identical (i.e.,
the atom types are not distinguished).  I'm guessing this has something to
do with the first and second columns.  I can't find an example online of
what they should be.

2. Another problem is that the output file only contains about 300 time
steps.  This may not be something you can help with, but I thought I would
mention it just in case.  Thank you again very much.

TITLE
Gromos96 structure file written by ASE
END
POSITION
    1 DUM   Ar         1    0.271226802    1.105695742    0.687656962
    1 DUM   Ar         2    0.171226802    0.705695742    0.287656962
    1 DUM   Cl         3    0.987788274    0.553369424    0.340889882
    1 DUM   Cl         4    1.017388949    1.095946397    1.012254758
    1 DUM   O         5    0.171226802    1.056957424    0.287656962
    1 DUM   O         6    0.087788274   -0.053369424    0.040889882
    1 DUM   H         7    0.017388949    0.695946397   -0.212254758
    1 DUM   H         8   -0.809217934    0.646737810    0.262515118
   ...
   ...
END
BOX
    1.361050000    1.361050000    1.361050000    0.000000000    0.000000000
   0.000000000    0.000000000    0.000000000    0.000000000
END
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