Exactly what I was looking for!
Thanks a lot!
/Andreas
Justin Lemkul skrev:
Is this what you are looking for?
http://wiki.gromacs.org/index.php/Making_Commands_Non-Interactive
-Justin
Andreas Kring wrote:
Hello all,
Is it somehow possible to pass arguments to g_rdf from the command
line or a file, such that g_rdf will not prompt me for which groups I
want to calculate the rdf for?
For example, I have an .ndx file for water containing the groups
[SYSTEM]
[SOL]
[OW]
[HW1_HW2]
and I would like to calculate the oxygen-hydrogen RDF without being
prompted by g_rdf?
(the reason is that I have a small Python script running the
calculations for me, which could make use of this).
Best regards
Andreas
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Andreas Kring, Ph.D.-student
University of Copenhagen
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