[gmx-users] mdrun -rerun (not reproducible energy values?)
basilhs_t at yahoo.gr
Thu Nov 24 16:28:18 CET 2011
Dear Gromacs Users,
I am using the -rerun option of mdrun to re-analyze a trajectory. Thus, I tried to rerun the same trajectory (md.xtc) with exactly the same md.tpr.
But the bonded interactions are not computed or written to the log file or to the .edr file, resulting to completely different energy values from the initial log and edr files.
I am using the following command, in order to read the coordinates stored in the .xtc file and compute the potential energy:
mdrun -rerun md.xtc -s md.tpr
Thanks in advance for your help
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