AMBER Archive (2007)

Subject: AMBER: RE Amber: Simulated Annealing

From: Francesco Pietra (chiendarret_at_yahoo.com)
Date: Sat Jul 21 2007 - 10:13:11 CDT

Is it conceivable to use the cited example (pp 199-200 Amber9) without the

DISANG=RST.f

part?

Just because the NMR relationships change with the conformation, so that by
imposing one set of NMR restraints would mean to go to search local minima.
This is for non polymeric molecules where the absolute minimum conformation
conformation is just what is intended to explore.

If not, which is the suggested alternative procedure to this end?

Thanks

francesco pietra

>D.A. Case <case.scripps.edu>
>Date: Tue Jun 26 2007 - 01:34:38 BST

>On Mon, Jun 25, 2007, Joseph Maxwell wrote:
>
> Can AMBER be set up for Simulated Annealing? Could not seem to see it in the
> manual.

>See the example on pp. 199-200 of the Users' Manual.

>....dac

       
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