You might want to check the LIE tutorial.
http://ambermd.org/tutorials/advanced/tutorial24/liew.html
Per MMGBSA, if you can "ignore" entropy calculation, I think it's very
straight forward.
PS: You need to validate above comments by yourself since I am not familiar
with LIE and just
want to post the link here.
Hai
On Mon, Nov 28, 2016 at 1:47 PM, Atila Petrosian <atila.petrosian.gmail.com>
wrote:
> Dear Amber users.
>
>
>
> I did MD simulation of my system (protein-ligand complex) in 330 K.
>
>
>
> Since there is not an easy way to do MM-GBSA calculation at the temperature
> other than 298 K, please tell me how to calculate interaction energy
> between ligand and protein using a trajectory related to 330 K without
> MM-GBSA
> calculation like g_energy tool in Gromacs.
>
>
>
> Best wishes,
>
> Atila
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Received on Mon Nov 28 2016 - 11:30:02 PST
