[gmx-users] about -return of mdrun

Justin Lemkul jalemkul at vt.edu
Mon Dec 24 16:40:36 CET 2012

On 12/24/12 7:38 AM, Wu Chaofu wrote:
> 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.

The option is -rerun, not -return.  Since mdrun does not check for invalid 
command line arguments, the new run was carried out using the provided .tpr 
file, as you observed.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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