[gmx-users] mdrun -nsteps
tsjerkw at gmail.com
Tue Feb 17 12:14:53 CET 2015
The option says to run for so many steps, which is exactly what happens. So
in total, you run for 15000 steps, but that one run you said to run for
10000, did run for exactly 10000.
On Tue, Feb 17, 2015 at 12:10 PM, Sabine Reisser <sabine.reisser at kit.edu>
> 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
> - 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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Tsjerk A. Wassenaar, Ph.D.
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