[gmx-users] question to mdp file

[reisingere at rostlab.informatik.tu-muenchen.de]

Ah okey. Yes sorry that was a typo...I ment nsteps.
So but is there a possibility to define a minimal step size so that the
minimization ends when the energy does not changes much any more?

>
>
> 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
>
> --
> ========================================
>
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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>
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