No. This is what Dave wrote:
Sorry, I guess I misread your initial question. NMR restraints can be
varying, but not the ntr=1 restraint weight.
The GROUP harmonic restraint input defines the atoms constrained by ntr=1.
You would have to modify the code yourself to get this behavior.
HTH,
Jason
On Sat, Aug 20, 2011 at 1:54 PM, Danny Xu <quantum_mania.yahoo.com> wrote:
> Can the harmonic constraint weight defined in GROUP specs be varied using
> NMROPT?
>
>
>
> ________________________________
> From: case <case.biomaps.rutgers.edu>
> To: Danny Xu <quantum_mania.yahoo.com>; AMBER Mailing List <
> amber.ambermd.org>
> Sent: Saturday, August 20, 2011 10:35 AM
> Subject: Re: [AMBER] nmropt and restraint_wt
>
> On Sat, Aug 20, 2011, Danny Xu wrote:
>
> > Thanks, David. I see I can probably use REST with &wt name list. Would
> > you mind giving an example of varying restraint weight from 2 -> 1.5 ->
> > 1 on backbone atoms. It's not clear to me how to combine REST $wt with
> > GROUP specs, especially line 1A harmonic constraint weight (p.267 in
> > manual).
>
> Sorry, I guess I misread your initial question. NMR restraints can be
> varying, but not the ntr=1 restraint weight.
>
> ...dac
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Aug 20 2011 - 11:30:03 PDT
