Hi, Joe
If you know appropriate reaction coordinates for you system, a possible way
is
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
use.
For the details of usage, you can check the chapter 21.6 in Amber 2017
manual as well as tutorial A31.
Best
Feng
On Mon, Nov 6, 2017 at 3:57 AM, Johannes Löffler <
johannes.r.loeffler.gmail.com> wrote:
> Dear all,
>
> Is there a way to use the GPU acceleration for Free Energy Calculations?
>
> Kind Regards,
>
> Joe
>
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>
--
Feng Pan
Ph.D. Candidate
North Carolina State University
Department of Physics
Email: fpan3.ncsu.edu
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Received on Mon Nov 06 2017 - 10:00:03 PST
