Re: [AMBER] NMR restraints in AmberTools?

From: David Case <>
Date: Thu, 14 Feb 2019 02:30:31 +0000

On Wed, Feb 13, 2019, Istvan Kolossvary wrote:

>Can anyone comment on whether it is possible to apply NMR restraints
>(NOE distances) using AmberTools/NAB as opposed to sander?

No: the main "NMR restraints" code is written in Fortran, and only
linked in to sander and pmemd.

Aside: we're in the slow process of deprecating the NAB language,
and encourage people to write C-language drivers to call code
in sff, rather than NAB-language drivers. See examples in
AMBERHOME/AmberTools/test/nabc, which has (among other things) C-language
drivers for xmin and lmod calculations. Or see also simplepbsa.c and
rism3d.snglpnt.c, which allow PBSA or 3D-RISM to be run in ways that used
to require NAB programs.

We will continue to support NAB for the indefinite future, but there won't
be any upgrades or real development there. That is, unless someone else
does it :-).


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Received on Wed Feb 13 2019 - 19:00:02 PST
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