[gmx-users] rerun problem
nedamirsamadi at yahoo.com
Sat Feb 19 09:38:40 CET 2005
Dear gmx users
I have simulated a long trajectory before. But by
mistake I missed part of my energy file in the middle
of simulation. I need to recalculate energy for that
part. For that I need to run
mdrun -rerun *.trr -s *.tpr
But I have few problems
1. I used 4 processors for simulation which I have no
longer access to that and I have to redo the job on
single processor and I also used -shuffle option. When
I use one of my old tpr files it naturally complain
that job is for 4 processor.
2. I want to do calculation exactly for missing part
and not for entire trajectory.
Please kindly advice what should be done and how I
should reconstruct *.mdp file.
Thanking in advance
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