[gmx-users] question to mdp file
Justin A. Lemkul
jalemkul at vt.edu
Tue Jul 3 15:05:52 CEST 2012
On 7/3/12 8:25 AM, reisingere at rostlab.informatik.tu-muenchen.de wrote:
> 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?
Just set emtol to some unreasonably low value, and mdrun will end with this
message (which is not really an error):
You can set emstep to whatever size you like to reach this point.
>> 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
>>> 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
>> 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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Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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