[gmx-users] Questions about g_energy output values Coul-SR, LJ-SR, Coul-14, LJ-14

[Justin Lemkul]

On 4/30/14, 8:56 AM, Vytautas Rakeviius wrote:
>
>
> First I want to ask for explanation what SR and 14 means?
> It is explained briefly in docs, but I want longer explanation if possible.
>

SR = short-range, within the nonbonded cutoff (rcoulomb or rvdw).
14 = 1-4 interactions, i.e. intramolecular interactions between atom separated 
by 3 bonds

> Also I want to ask to be sure positive value of those outputs means attraction and negative repulsion right?
>

No, the opposite.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA 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
http://mackerell.umaryland.edu/~jalemkul

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