[gmx-users] coulombic terms clarification

Justin Lemkul 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
> 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
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


More information about the gromacs.org_gmx-users mailing list