[gmx-users] question to mdp file
Justin A. Lemkul
jalemkul at vt.edu
Tue Jul 3 14:19:12 CEST 2012
On 7/3/12 8:11 AM, reisingere at rostlab.informatik.tu-muenchen.de wrote:
> 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?
No. The value of emtol is the target for the maximum force to define
convergence, not the difference between previous and current steps, and it's not
an energy term, it's force. The maximum step size is always set in emstep.
What's more, "nstep" is not a correct keyword, but "nsteps" is.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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