[gmx-users] coulombic terms clarification
jalemkul at vt.edu
Tue May 28 14:01:47 CEST 2019
On 5/28/19 7:49 AM, Mala L Radhakrishnan wrote:
> Hi all,
> A quick question -- I just wanted to double check that the Coulomb-SR term
> does NOT include the Coulomb-14 term. (To me, the "SR" label is somewhat
> misleading as it makes me think that it includes "everything" short
> In other words, if one wishes to know the total Coulombic energy within a
> cutoff or switching distance, one would need to ADD the 14 and SR terms.
> Is this correct?
Yes. Under the hood, GROMACS considers 1-4 interactions to be bonded
terms (pairs). SR are nonbonded.
Justin A. Lemkul, Ph.D.
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