[gmx-users] Can I change xtc-groups while continuing a simulation?

Michael Lerner mglerner+gromacs at gmail.com
Fri Jul 10 18:29:31 CEST 2009


I have a GROMACS 3.3.3 simulation that I'd like to extend. I can follow the
instructions on the wiki (
http://oldwiki.gromacs.org/index.php/Extending_Simulations) to extend it,
but I want to change the xtc-groups, and I'm not sure how to do that. I've
looked at the help messages, looked at the wiki, and googled around, but
haven't found the answer, so my apologies if it's something obvious.

If it helps, I also have GROMACS 4.0.5 installed. Since the original run was
done with 3.3.3, I do not have checkpoint files.

My only idea so far sounds pretty hacky: use the original coordinates and
mdp file to make a phony "initial.tpr" with the new xtc-groups and pass this
phony file on to tpbconv. I'm hesitant to do this because I don't actually
know what all is in a .tpr file and whether this would cause something to
break without a warning.



Michael Lerner, Ph.D.
IRTA Postdoctoral Fellow
Laboratory of Computational Biology NIH/NHLBI
5635 Fishers Lane, Room T909, MSC 9314
Rockville, MD 20852 (UPS/FedEx/Reality)
Bethesda MD 20892-9314 (USPS)
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