[gmx-users] Entering ions
ramezanpour.mohsen at gmail.com
Mon Oct 21 14:54:32 CEST 2013
Dear Dr. Justin
Thank you for your reply
You are right, I am sorry for my mistake. I meant Phosphate and Sulfate
I want to have these ions in my solution.
On Mon, Oct 21, 2013 at 1:37 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 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 <jalemkul at outerbanks.umaryland.edu> |
> (410) 706-7441
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