Re: [AMBER] Free Energy GPU

From: Taisung Lee <accuratefreeenergy.gmail.com>
Date: Mon, 6 Nov 2017 07:36:50 -0500

Hi Joe,

        Yes. We have the pmemdGTI in the beta testing phase, now as a free
patch to AMBER 16.

http://lbsr.rutgers.edu/software-downloads

        The published paper can be found
http://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00102

        You can do NVE, NVT, NPT and H-replica exchange (between windows)
with it.

Taisung

-----Original Message-----
From: Johannes Löffler [mailto:johannes.r.loeffler.gmail.com]
Sent: Monday, November 6, 2017 3:57 AM
To: amber.ambermd.org
Subject: [AMBER] Free Energy GPU

Dear all,

Is there a way to use the GPU acceleration for Free Energy Calculations?

Kind Regards,

Joe

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Received on Mon Nov 06 2017 - 09:30:02 PST