Re: [AMBER] Amber16: COM's in GPU version

From: Feng Pan <>
Date: Fri, 27 May 2016 16:29:51 -0400

Hi, Aasmund Kjendseth

The ncsu_pmd can also apply the COMs for angle and dihedral. But it is now
only in Sander. I have finished the implementation to PMEMD and PMEMD.cuda.
It will be added as patch to Amber16 as soon as in June. Then it will be
easy to use the restraints with GPUs.

Feng Pan

On Thu, May 26, 2016 at 8:50 AM, Åsmund Røhr Kjendseth <>

> Dear Amber developers,
> in the Amber16 advertisement it was stated “Enhanced NMR restraint
> support” for the GPU version. I have been looking forward to use COMs for
> angel and dihedral restraints, however, this seems not to be supported yet:
> CUDA (GPU): Implementation does not currently support the use of COM
> simulations for angle or dihedral restraints.
> Require iat(3) >= 0.
> Could you please indicate whether this is prioritised in future updates
> or not?
> Best regards,
> Aasmund Kjendseth
> _______________________________________________
> AMBER mailing list
AMBER mailing list
Received on Fri May 27 2016 - 14:00:02 PDT
Custom Search