[gmx-users] about -return of mdrun

Wu Chaofu xiaowu759 at gmail.com
Mon Dec 24 13:38:15 CET 2012

Dear gmxers,
I want to recalculate potential energies for the frames generated
previously. At first, I generate one tpr file with a bit difference
from previous one used for generating those frames. Using this tpr
file, then I restart mdrun with -return options providing the
generated xtc/trr file. However, I find that completely new run is
carried out but not based on the previously generated frames. What's
wrong with my method? How to reach my aims? Thanks a lot for any
reply. Note that 4.5.4 version is employed.
Yours sincerely,
Chaofu Wu

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