[gmx-users] Doubt from force constant calculations

Justin Lemkul jalemkul at vt.edu
Fri Mar 17 14:46:40 CET 2017



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

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

Department of Pharmaceutical Sciences
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University of Maryland, Baltimore
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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