AMBER Archive (2004)

Subject: Re: AMBER: free energy profile calculation

From: David A. Case (case_at_scripps.edu)
Date: Thu Jan 15 2004 - 10:32:17 CST

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.

..dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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:                   
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