Re: [AMBER] problem umbrella sampling and gpus

From: Jason Swails <>
Date: Thu, 18 Oct 2012 10:15:08 -0400

On Wed, Oct 17, 2012 at 9:08 AM, Elisa Frezza <>wrote:

> Dear All,
> I have some problem with both ntr=1 and nmropt=1.
> Is it possible to run simulations with these command using gpus?

Yes, it should be. I tried running my system with your (almost) exact
input files. All I changed was the restraintmask and the starting distance
in the nmr restraints to match my system. It worked just fine for me.

Make sure you have all patches and updates applied to Amber 12. If you go
to $AMBERHOME and run ./ --patch-level you should see:

Latest patch applied to AmberTools12: 26
Latest patch applied to Amber12: 12

Good luck,

Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
AMBER mailing list
Received on Thu Oct 18 2012 - 07:30:03 PDT
Custom Search