[gmx-users] Accelerated MD in GROMACS

[Mark Abraham]

Hi,

In general, one should look at the release notes of software to see what
new features were added in a version. This will tend to be findable with
Google also :-)

Accelerated MD has never been implemented to my knowledge. It would
probably be fairly easy, but so far nobody with a suitable problem has
wanted to write the code. Alternatively, AWH
http://scitation.aip.org/content/aip/journal/jcp/141/4/10.1063/1.4890371 is
implemented, and will likely be available shortly for people to use, based
on the upcoming GROMACS 2016, but won't be formally part of the 2016
GROMACS release.

Mark

On Tue, Jul 5, 2016 at 12:47 PM James Starlight <jmsstarlight at gmail.com>
wrote:

> Dear Gromacs users!
>
> I wonder t ask whether the aMD was implemented within GMX-5 ?  I am
> looking for the non-equilibrium md protocol with the possibilities to
> apply one or two boosts on the system to accelerate some diffusion
> events within it.
>
> Thanks !
>
> James
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