[gmx-users] Doubt from force constant calculations

[Rakesh Pant]

Dear Justin,

Could you briefly tell how the vibrational analysis is done. Which method
and software is generally used.

Thanks
Rakesh

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
>
> --
> ==================================================
>
> 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
>
> ==================================================
> --
> Gromacs Users mailing list
>
> * Please search the archive at http://www.gromacs.org/Support
> /Mailing_Lists/GMX-Users_List before posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>



-- 
Rakesh Pant/राकेश पंत
Research Fellow/अनुसंधान फेलो
Indian Institute of Science Education and Research (IISER)
भारतीय विज्ञान शिक्षा एवं अनुसंधान संस्थान
Pune-411008, India/ पुणे - ४११००८, भारत
Web:http://www.iiserpune.ac.in/~arun/webarun_files/rp.htm