[gmx-users] Doubt from force constant calculations

[Justin Lemkul]

On 3/17/17 7:53 AM, Rakesh Pant wrote:
> Dear all,
>
> How to calculate force constant for bonds and angles using quantum
> chemistry calculations.
>

Typically a vibrational analysis is done and force constants are set to 
reproduce the frequencies.

-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

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

==================================================