[gmx-users] Neutralization of the non solvated system

Justin Lemkul jalemkul at vt.edu
Thu Dec 22 13:56:49 CET 2016

On 12/22/16 5:24 AM, Anurag Dobhal wrote:
> Dear Gromacs users,
> I am simulating a polyemer chain having positive charge. I am running the
> simulation without any solvent, in this sitiuation how can I neutralize my
> system ?

You don't.  There's nothing wrong with simulating a charged species in vacuo.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


More information about the gromacs.org_gmx-users mailing list