On 11/6/2017 3:57 AM, Johannes Löffler wrote:
> Dear all,
>
> Is there a way to use the GPU acceleration for Free Energy Calculations?
>
> Kind Regards,
>
> Joe
Hi Joe,
Just to add - we have implemented a patch to AMBER16 that was
published in the JCTC paper:
DOI: 10.1021/acs.jctc.7b00102
<
http://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00102>
The code, "pmemdGTI", is freely available for download and beta testing at:
http://lbsr.rutgers.edu/software-downloads
It is compatible with NVE, NVT and NPT simulations as well as HREMD.
Let us know how it works for you, we would be interested in your feedback on
performance, functionality and features. We are working with other developers
to extend it's current capability and integrate it into the AMBER18
official release.
best wishes,
Darrin
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Received on Mon Nov 06 2017 - 14:00:03 PST
