[gmx-users] energy minimization problem

[Justin Lemkul]

On 11/3/13 6:20 AM, kiana moghaddam wrote:
> Dear Justin
>
> Further to your previous email, I want to calculate free energy for DNA-ligand
> interaction. According to your answer, for more sensitive calculations like free
> energy simulations and normal modes, emtolshould be lower than 1. As
> I understand, you mean that for these systems emtol should be 0 or negative. Is
> it really true?
>

No.  You are not likely to ever achieve zero force, and a negative value is 
impossible.

-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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