[gmx-users] Can Gromacs do this?

Justin Lemkul jalemkul at vt.edu
Tue Oct 7 01:15:12 CEST 2014

On 10/6/14 6:22 PM, 折晓会 wrote:
>   Hello everyone,
> I am a new Gromacs user, and I want to make sure that if Gromacs can be used to simulate air molecules such as oxygen, hydrogen, nitrogen, water vapor, etc. The reason why I plan to use Gromacs is that I need polarizable water model. From the website, I find that Gromacs is primarily for biochemical molecules.

Gromacs can simulate anything for which you can provide suitable force field 
parameters.  While you're right that most users are doing biological 
simulations, there is an example posted somewhere of simulating planetary motion.



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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