[gmx-users] Entering ions

Justin Lemkul jalemkul at vt.edu
Mon Oct 21 12:07:22 CEST 2013

On 10/21/13 4:45 AM, Mohsen Ramezanpour wrote:
> Dear users
> I want to use some ions in my simulation (Phosphorus, Sulfur and ...).
> How can I know in which FF these are present?

Phosphorus and sulfur aren't ions.  There are P and S atomtypes in most force 
fields that are suitable for several types of functional groups, but I suspect 
your description simply isn't accurate enough to begin to guess.

> And what can I do if no FF include the interested Ions?

The answer to this question is always the same - derive them in a manner 
consistent with a force field you have reason to believe will be adequate for 
simulating the species of interest.



Justin A. Lemkul, Ph.D.
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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