Re: AMBER: free energy profile calculation

From: David A. Case <case.scripps.edu>
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.

...dac 

-- 
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David A. Case                     |  e-mail:      case.scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
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Received on Sun Jan 18 2004 - 19:53:04 PST
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