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

Justin Lemkul jalemkul at vt.edu
Wed Apr 30 15:03:38 CEST 2014



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
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University of Maryland, Baltimore
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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