On 3/18/17 7:36 AM, Rakesh Pant wrote:
Dear Justin,
Could you briefly tell how the vibrational analysis is done. Which method
and software is generally used.
The primary literature for the chosen force field should have this information.
-Justin
Thanks
Rakesh
On Fri, Mar 17, 2017 at 7:16 PM, Justin Lemkul <jalem...@vt.edu> wrote:
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.
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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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul
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