[gmx-users] mdrun -nsteps
sabine.reisser at kit.edu
Tue Feb 17 12:10:52 CET 2015
just to be sure: is it intended, that the -nsteps option in mdrun (which
is a great feature in general!) actually appends the given number of
steps rather than overriding the mdp option?
This is what I do:
- grompp with mdp file with 5000 steps
- mdrun -nsteps 10000 steps
The second mdrun runs until 15000 steps, not 10000 steps. Is this
intended? If yes, the option description is somewhat misleading.
Dipl. Phys. Sabine Reißer
Karlsruhe Institute of Technology (KIT)
Institute of Physical Chemistry
Phone +49 (0) 721 / 608-45070
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