[gmx-users] Possible to stop mdrun changing file names when usingcheckpoint files?

Dallas B. Warren Dallas.Warren at pharm.monash.edu.au
Tue Feb 17 05:23:44 CET 2009


>> When using checkpoint files to continue a run, mdrun overrides the output file names specified by putting ".partXXXX" before the file extension.
>> I don't want it to do that, since I have already told it how I want the output files to be named.
>> Is it possible to stop that happening?

>Try using -append.

That adds it onto the previous files.  Not what I want either.

Way I have been doing my simulations is in batches of 1ns.  Things drop out, stop, then get resubmitted to do another 1 ns.  Before 4.0 have used tpb2conv -extend 1000 supplied with the energy and trajectory files.

Minor thing I know, but when your various scripts are all set up to use a particular format, life is easier if you keep things are they are.

Catch ya,
Dr Dallas Warren
Pharmacy and Pharmaceutical Sciences
Monash University

A polar bear is a Cartesian bear that has undergone a polar transformation
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