Re: [AMBER] pmemd.cuda and nmropt

From: Ross Walker <>
Date: Mon, 20 Aug 2012 14:20:50 -0700

Hi Andrew,

No, currently nmropt>1 is only supported by Sander. NMROpt = 2 support
would first need to be migrated by some brave volunteer over to the CPU
code in pmemd and then we could migrate that to the GPU code. It will
eventually get done, it really just a simple case of having enough
distraction free time to write the code. Thus it is just a case of finding
the manpower to do it. If you have a killer application for such
restraints that might make it possible to hire someone to do the
implementation then please mail me off list.

All the best

On 8/20/12 2:08 PM, "Larry Olson" <> wrote:

>Im sorry if this question has been asked before but i just want to confirm
>that currently pmemd.cuda does not support the use of DIPOLE restraints.
>If it does not, are their plans to support it in the future?
>AMBER mailing list

AMBER mailing list
Received on Mon Aug 20 2012 - 14:30:03 PDT
Custom Search