Got it. Thank you, Dave.
Istvan
> On Feb 13, 2019, at 9:30 PM, David Case <david.case.rutgers.edu> wrote:
>
>> 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 :-).
>
> ...dac
>
>
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Received on Wed Feb 13 2019 - 19:00:03 PST
