[gmx-users] entropy calculation

[pooja_gupta at nccs.res.in]

Thanks Justin
>
>
> On 7/16/13 4:30 AM, pooja_gupta at nccs.res.in wrote:
>> Hi gmx users
>>
>> I took a natural protein fold and unfolded with simulated annealing
>> molecular dynamics (SAMD). Now I have folded and unfolded structure. I
>> want to calculate statistically entropy difference of the two system.
>>
>> Can we do with gromacs???
>> what is the correct protocol ??
>>
>
> g_anaeig allows for the calculation of entropy based on the quasiharmonic
> approach.
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 601
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
>
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-- 
Pooja Gupta, Ph.D.
DBT-RA, Lab of Structural Biology
National Centre for Cell Science
NCCS Complex,University of Pune Campus
Ganeshkhind, Pune 411007
India
Email: pooja_gupta at nccs.res.in/ poojagupta.135 at gmail.com
Phone: +91-20-25708158