[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.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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