Always check the archives before sending email. This has been discussed
extensively before, and you can read the answers by typing "Mm-gbsa
temperature" in the search box on the amber web site.
On Nov 16, 2016 12:42 AM, "Atila Petrosian" <atila.petrosian.gmail.com>
wrote:
> Dear Amber users.
>
> I did MD simulation of my system (protein-ligand complex) in 330 K.
>
> I used obtained trajectory for MM-GBSA calculation. But in output file
> (*.dat), there is
>
> |All units are reported in kcal/mole.
> |All entropy results have units kcal/mol (Temperature is 298.15 K).
>
> I want to have Binding free energy in 330 K and not 298.15 K.
>
> How to resolve that.
>
> Best,
> Atila
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Received on Wed Nov 16 2016 - 03:30:02 PST
