Justin, >> 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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