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
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Received on Sat Aug 20 2011 - 11:00:04 PDT
