Re: AMBER: free energy profile calculation

From: David A. Case <>
Date: Thu, 15 Jan 2004 08:32:17 -0800

On Thu, Jan 15, 2004, David Smith wrote:
> That is, there may be a way to define a more flexible kind of restraint
> force in SANDER and calculate the PMF using some kind of histogramming
> technique. However, this is a bit beyond my area of expertise. Perhaps
> someone else would care to comment on this option.

This feature will be "automated" and documented in amber8. For current
versions, one would have to modify the (sander) code.


David A. Case                     |  e-mail:
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |
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Received on Sun Jan 18 2004 - 19:53:04 PST
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