[gmx-developers] From .tpr to .gro+.top+.mdp

Nayden Markatchev markatchev at gmail.com
Mon Oct 23 04:41:39 CEST 2006


My group started experimenting with the idea of mutable and migratable
jobs across clusters and gromacs is the first application we tried.
Moving the job is made easy because of the portable format of the .tpr
file, but we run into a problem when we want to reconfigure a job.  I
did a bit of searching around, but I couldn't find information on how
to do that, so I resorted in posting in the gromacs-users mailing
list.  My question was, provided I have a .tpr file, and I lack .gro,
.top, and .mdp files, is is possible to reconfigure that file to be
run on a different number of nodes that it was originally configured
for.  I was told that the this is not possible but I wonder why this
is the case.  Because of the nature of my second question, I thought
that this mailing list is the more appropriate place for it.


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