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
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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