Re: [gmx-users] Doubt from force constant calculations

2017-03-18 Thread Justin Lemkul 



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  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

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

==
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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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Re: [gmx-users] Doubt from force constant calculations

2017-03-18 Thread 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  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
>
> jalem...@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-requ...@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
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Re: [gmx-users] Doubt from force constant calculations

2017-03-17 Thread 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

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

==
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[gmx-users] Doubt from force constant calculations

2017-03-17 Thread Rakesh Pant 
Dear all,

How to calculate force constant for bonds and angles using quantum
chemistry calculations.


Thanks
Rakesh
-- 
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