Re: [AMBER] About AMBER Advanced Tutorial 17 on GPUs

From: Ross Walker <>
Date: Fri, 27 May 2016 10:50:43 -0700

Hi Miah,

Yes you can - it supports bond, angle and dihedral restraints (just not center of mass restraints for angles and dihedrals). Note there will also be an update coming shortly from folks at NCSU that will add all the ABMD support etc from Sander into pmemd - both CPU and GPU - it's almost ready so stay tuned - it will be posted as an update on the amber website that configure can download and apply automatically during compilation.

All the best

> On May 27, 2016, at 7:44 AM, mish <> wrote:
> Hi all,
> I was curious if current pmemd code (cuda) of Amber-14 or Amber-16
> have all the support to do PMF calculation shown in AMBER Advanced
> Tutorial 17 (Umbrella Sampling Example Calculating the PMF for
> Alanine Dipeptide Phi/Psi Rotation).
> Best,
> Mish
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Received on Fri May 27 2016 - 11:00:03 PDT
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