[gmx-users] BOND DISSOCIATION ENERGY STUDY USING GROMACS

[Justin Lemkul]

On 4/8/17 2:49 AM, Neha Gupta wrote:
> Hi gromacs users,
>
> I want to calculate bond dissociation energy of a particular bond in my
> organic compound.
>
> How to proceed further?
>
> Can anyone let me know?
>

This is a quantum mechanical calculation.  Use an appropriate QM program, no 
GROMACS.

-Justin

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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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