[gmx-users] coulombic terms clarification
Mala L Radhakrishnan
mradhakr at wellesley.edu
Tue May 28 14:21:24 CEST 2019
On Tue, May 28, 2019 at 8:01 AM Justin Lemkul <jalemkul at vt.edu> wrote:
> 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
> > does NOT include the Coulomb-14 term. (To me, the "SR" label is
> > misleading as it makes me think that it includes "everything" short
> > ranged).
> > 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.
> Assistant Professor
> Office: 301 Fralin Hall
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> jalemkul at vt.edu | (540) 231-3129
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Mala L. Radhakrishnan
Whitehead Associate Professor of Critical Thought
Associate Professor of Chemistry
106 Central Street
Wellesley, MA 02481
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