[gmx-users] question to mdp file

reisingere at rostlab.informatik.tu-muenchen.de reisingere at rostlab.informatik.tu-muenchen.de
Tue Jul 3 14:11:00 CEST 2012


Hi everybody,
is it correct when I set the
nstep = -1  and
emtol = $number

that the minimization goes as long as the energy difference between the
previous step and this step is not lower as $number. And that there is no
maximal stepsize?

Bests,
Eva




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