Re: [AMBER] Distance restraint in AMBER 14 and GPU

From: David A Case <>
Date: Mon, 20 Jul 2015 08:28:28 -0600

On Mon, Jul 20, 2015, Lionel Sacconnay wrote:
> I would like to know if AMBER 14 support distance restraint using pmemd
> and GPU (either as single atom distance restraint or center of mass
> distance restraint)?

Yes: these types of restraints are supported in pmemd.cuda. Be sure to keep
your eye out for an upcoming bug fix related to this, however.

> If so, does the input file for distance restraint used by sander and
> describe in the advance tutorial 4 on NMR refinement is compatible with
> pmemd.cuda or does it need to be modify?

pmemd.cuda does not support more complicated "NMR" restraints (such as ir6=1
or altdis=1 options.)


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Received on Mon Jul 20 2015 - 07:30:04 PDT
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