[gmx-users] coulombic terms clarification

[Mala L Radhakrishnan]

thank you!

Mala

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
> 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
> > 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
>
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-- 
Mala L. Radhakrishnan
Whitehead Associate Professor of Critical Thought
Associate Professor of Chemistry
Wellesley College
106 Central Street
Wellesley, MA 02481
(781)283-2981