[gmx-users] Calculating Dielectric constant

Justin Lemkul jalemkul at vt.edu
Mon May 30 14:38:42 CEST 2016

On 5/30/16 8:33 AM, Life Sciences Inc wrote:
> Dear ALL Gromacs users
> I am trying to calculate Dielectric constant using the option in my
> simulation file as epsilon-surface = 70 . whenever I try to run the
> simulaton I get this warning message
> "Since molecules/charge groups are broken using the Verlet scheme, you can
> not use a dipole correction to the PME electrostatics."
> I am ignoring this warning by using maxwarn but after few ns simulation is
> crashing, kindly someone tell me the solution to this problem?

Warnings like that should be a pretty clear indicator of "what you are doing 
should not be done," so of course if you override the warning, you should expect 
problems :)  Not all features are compatible yet with Verlet; try with the group 
cutoff scheme to see if it works there.



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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