[gmx-users] Entering ions
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.
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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