Re: [AMBER] Free Energy GPU

From: Feng Pan <>
Date: Mon, 6 Nov 2017 12:55:06 -0500

Hi, Joe

If you know appropriate reaction coordinates for you system, a possible way
to use the ABMD method to get the free energy landscape. Right now it is
has been implemented
with GPU, you can update your Amber16 to the latest version and you can

For the details of usage, you can check the chapter 21.6 in Amber 2017
manual as well as tutorial A31.


On Mon, Nov 6, 2017 at 3:57 AM, Johannes Löffler <> wrote:

> Dear all,
> Is there a way to use the GPU acceleration for Free Energy Calculations?
> Kind Regards,
> Joe
> _______________________________________________
> AMBER mailing list

Feng Pan
Ph.D. Candidate
North Carolina State University
Department of Physics
AMBER mailing list
Received on Mon Nov 06 2017 - 10:00:03 PST
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