[gmx-users] Doubt from force constant calculations
jalemkul at vt.edu
Sat Mar 18 13:05:39 CET 2017
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.
> On Fri, Mar 17, 2017 at 7:16 PM, Justin Lemkul <jalemkul at 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 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
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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
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