[gmx-users] GROMACS: Few questions

Justin Lemkul jalemkul at vt.edu
Tue Jul 22 21:43:17 CEST 2014

On 7/22/14, 3:37 PM, lswierczewski . wrote:
> Dear GROMACS Users,
> I have a few questions:
> 1. Do GROMACS uses somehow possibilities of quantum mechanics?

There is an interface to various QM packages, but there is no native support for 
QM without external software.

> 2. As a solvent I can use a vacuum?

Vacuum is not a solvent, but you can certainly do vacuum simulations in Gromacs.

> 3. What are the limits to the size of the simulation is GROMACS (I mean
> here mainly for the maximum number of atoms in the simulation)

The limit is based mostly on available memory, but Gromacs' memory overhead is 
pretty low.  People routinely do simulations with millions of atoms.



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

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

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


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