Re: [AMBER] Metadynamics in pmemd

From: Celeste Sagui <>
Date: Thu, 25 Jan 2018 17:51:20 -0500

Dear Hannes,

The ABMD method has similar capabilities to metadynamics and has been
implemented in AMBER 16 (please check the manual). It's GPU compatible and
runs many (but not all) of the colvars that PLUMED has implemented, with an
option to define your own colvar. It can run both NVT and NPT ensembles.

Celeste Sagui

On Thu, Jan 25, 2018 at 8:13 AM, Hannes Konegger <> wrote:

> Dear Amber developers:
> Since I slowly want to extend my reportoire of applicable MD methods, I
> wanted to ask you if any official implementation of the PLUMED software
> to pmemd will be available in the (near) future? Up to now, this
> functionality is only available in the sander module, thus the
> advantages of MetaD cannot be fully utilized due to restrictions in
> sampling speed. I guess this topic might not be the main area of
> interest for many Amber developers, but other messages on the mailing
> list indicate a great interest from the user side.
> Alternatively I may ask, if there are any other ways to tweak Amber16
> into running metadynamic simulations in the NVT ensemble on GPU, or if I
> need to bypass to OpenMM or GROMACS?
> Best regards and thank you for your attention,
> Hannes
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Received on Thu Jan 25 2018 - 15:00:02 PST
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