[gmx-users] mdrun -nsteps

Sabine Reisser 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
- 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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