[gmx-users] rerun queries

Dilraj Lama dennis at iitk.ac.in
Wed Jun 15 12:25:32 CEST 2005

hello David,
            Thank you so much for your prompt response.I checked my ".tpr" file for both the mdrun
using "gmxcheck" program and i found that there were differences.
              I then realised I was making a mistake in defining the "position restraint" file for
both the run.Actually i was using the same ".itp position restraint" file both the
run where i was constrainig the whole system and where i was constraining only  a
subset of atoms.
              I now made the change and will run the mdrun with rerun option again.
Thank you.
Dilraj Lama,
PhD Student,
c/o Dr. R. Sankararamakrishnan,
Bioinformatics and Biomolecular Simulation Lab,
Dept. of BSBE,IIT-Kanpur,

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