[gmx-users] Fw: energy minimization problem

[Justin Lemkul]

On 11/4/13 3:29 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, emtol should be lower than 1. As I understand, you mean that for these systems emtol should be 0 or negative. Is it really true?
>

I answered this yesterday:

http://lists.gromacs.org/pipermail/gmx-users/2013-November/085136.html

-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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