Re: [AMBER] MMPBSA

From: Marcus Arieno <marieno.nd.edu>
Date: Mon, 17 Mar 2014 07:08:06 -0400

It depends. It can be useful to cluster your trajectories and compare binding energies among different clusters to decide what is an appropriate sampling.

Marcus Arieno

> On Mar 17, 2014, at 6:51 AM, Mary Varughese <maryvj1985.gmail.com> wrote:
>
> Hi,
>
> Does MMPBSA is calculated over the entire trajectory (neglecting
> variations) or 3 to 5 ns of stable region?
>
> Thanking you
>
> --
> Mary Varughese
> Research Scholar
> School of Pure and Applied Physics
> Mahatma Gandhi University
> India
>
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Received on Mon Mar 17 2014 - 04:30:03 PDT
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