[gmx-users] warnings in energy minimization

Justin Lemkul jalemkul at vt.edu
Sat May 16 23:02:46 CEST 2015

On 5/16/15 12:14 AM, James Lord wrote:
> Hi all,
> I am using Justin's minim.mdp to energy minimize my system and I am getting
> these warnings,Should I care about them? It is saying that my simulation
> may not be stable?
> Steepest Descents:
>     Tolerance (Fmax)   =  1.00000e+03
>     Number of steps    =        50000
> WARNING: Listed nonbonded interaction between particles 5312 and 5315
> at distance 3f which is larger than the table limit 3f nm.
> This is likely either a 1,4 interaction, or a listed interaction inside
> a smaller molecule you are decoupling during a free energy calculation.
> Since interactions at distances beyond the table cannot be computed,
> they are skipped until they are inside the table limit again. You will
> only see this message once, even if it occurs for several interactions.
> IMPORTANT: This should not happen in a stable simulation, so there is
> probably something wrong with your system. Only change the table-extension
> distance in the mdp file if you are really sure that is the reason.




Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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