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).
________________________________
From: David A Case <case.biomaps.rutgers.edu>
To: Danny Xu <quantum_mania.yahoo.com>; AMBER Mailing List <amber.ambermd.org>
Sent: Friday, August 19, 2011 12:15 PM
Subject: Re: [AMBER] nmropt and restraint_wt
On Fri, Aug 19, 2011, Danny Xu wrote:
>
> Is it possible to vary restraint_wt or weight in GROUP specs using
> nmropt in a similar way to heating using temp0?
Yes: please see section 2.8 (Varying Conditions) in the Users' Manual.
...dac
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Received on Sat Aug 20 2011 - 08:30:02 PDT
