[gmx-users] RF0 and g_energy

[Justin Lemkul]

On 11/15/13 8:25 AM, Williams Ernesto Miranda Delgado wrote:
> Hello
> I made a rerun on a MD simulation using Reaction-Field-zero for
> electrostatics. When I analyze the *.edr file with g_energy, there appears
> Coul-SR and Coul-14. How can I get the Coulomb long range term? This is
> very important for making LIE calculations.

By definition, with RF-zero, the potential is zero beyond the cutoff.  There 
cannot be a long-range term.

-Justin

-- 
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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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