On Tue, Jul 16, 2002, Sarangan Ravichandran wrote:
>
> During minimization,
> I keep seeing energy spikes at regular
> intervals
The conjugate gradient routine does not go downhill at every step; it
periodically tries new directions, and sometimes makes too big a move (leading
to a very high energy). It then recognizes this, and returns to low energy
reasons.
To study this in any detail, you would need to set ntpr to 1 (and probably
modify the code to output more information about what part of the minimizer
was operative at each step.) Incorporating a better minimizer has long been
a goal, but not one we have made much progress on.....
For now, what you describe is expected behavior, as far as I can tell
from the information you provided.
..hope this helps....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
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La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Wed Jul 17 2002 - 17:43:57 PDT
