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