[gmx-users] The sum of the two largest charge group radii ..is larger than rlist
hmkvsri at gmail.com
Tue Aug 6 11:43:18 CEST 2013
Ok Thank you.
On Tue, Aug 6, 2013 at 3:02 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 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 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 <jalemkul at outerbanks.umaryland.edu> |
> (410) 706-7441
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