AMBER Archive (2006)

Subject: Re: AMBER: TI-FEP : strange result for different clambda values

From: Thomas Steinbrecher (
Date: Fri Sep 22 2006 - 10:38:10 CDT

Hi Biswa,

from my experience with TI this is not an error but to be expected. The
mixing function at lambda -> 1 scales your dv/dl to a small value when k=6
is used. Obviously this is not the best sampling you could wish, because
your result mostly depends on the first 3-4 windows, but this seems to be
the price for avoiding the origin singularity effect. In my opinion you
could try using a smaller k (say 4), use more windows at small lambdas or
live with your results as they are.



Dr. Thomas Steinbrecher
The Scripps Research Institute
10550 N. Torrey Pines Rd.
San Diego CA 92037, USA
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