AMBER Archive (2009)

Subject: Re: [AMBER] MD snapshots of most probable protein conformations in Amber

From: Adrian Roitberg (
Date: Thu Nov 12 2009 - 07:30:53 CST

I am not sure, but I believe that Andy Mc Cammon's group has implemented
this setup in their own web site, extending it from namd as in the paper
you mentioned, to amber now.


Andrew Voronkov wrote:
> Dear Amber users,
> are there any tutorials online on usage of some analogs of relaxed complex scheme, described here:
> I mean optimization of MD trajectory snapshots and usage of most probable protein conformations from MD trajectories in Amber?
> Best regards,
> Andrey
> _______________________________________________
> AMBER mailing list

                            Dr. Adrian E. Roitberg
                              Associate Professor
                             Quantum Theory Project
                            Department of Chemistry

Senior Editor. Journal of Physical Chemistry American Chemical Society

University of Florida PHONE 352 392-6972 P.O. Box 118435 FAX 352 392-8722 Gainesville, FL 32611-8435 Email

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