Re: [AMBER] MBAR from TI on pmemd

From: Jason Swails <jason.swails.gmail.com>
Date: Thu, 28 Feb 2019 01:13:56 -0500

Have a look at pymbar, or the alchemyb library that utilizes pymbar to do
this:

https://github.com/choderalab/pymbar
https://github.com/alchemistry/alchemlyb

Good luck,
Jason

On Thu, Feb 14, 2019 at 11:36 AM Hosein Geraili Daronkola <
geraili.hsn.gmail.com> wrote:

> Hi,
> I am running TI with Amber18 on GPU.
> I wanted to know how can I use the MBAR data in my output to calculate the
> entropy and enthalpy like a normal MBAR??? I mean, is there any script in
> AmberTools to do that, or outside AmberTools??
> Best
>
>
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Jason M. Swails
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Received on Wed Feb 27 2019 - 22:30:05 PST
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