[gmx-users] The sum of the two largest charge group radii ..is larger than rlist

[Justin Lemkul]

On 8/6/13 2:35 AM, Kavyashree M wrote:
> Dear users,
>
>
> After EM step while running NVT I gor a warning saying -
>
> Largest charge group radii for Van der Waals: 3.798, 1.293 nm
> Largest charge group radii for Coulomb:       7.565, 3.798 nm
> The sum of the two largest charge group radii (11.362685) is larger than
>    rlist (1.400000)
>
> But this error was not there while EM -
> Largest charge group radii for Van der Waals: 0.039, 0.039 nm
> Largest charge group radii for Coulomb:       0.084, 0.084 nm
> Calculating fourier grid dimensions for X Y Z
> Using a fourier grid of 100x100x100, spacing 0.119 0.119 0.119
>
>
> I was not able to check this error in mailing list as the page was
> not opening.
>

Everything on the Gromacs site appears to be working now.  The explanation is 
given on the error page.  If you're not using Gromacs 4.6.3, upgrade - there is 
a possibility this is a small bug that has already been fixed.

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

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

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