[gmx-users] g_lie and ligand only simulation

[Justin Lemkul]

On 11/6/13 5:47 AM, Kavyashree M wrote:
> Dear users,
>
> Sorry for repeating the same question. I just wanted to know
> whether is it ok if I have rlist > rcoulomb in ligand-water and
> prot-lig-water rerun md (with RF-0) while having rlist = rcoulomb
> in the original simulation using PME?
>

The energies are inherently going to be different because you are evaluating 
nonbonded energies with different methods.  Typically, I think people just use 
long cutoffs for the recalculation.

-Justin

-- 
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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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