amber-developers: extra points work

From: Robert Duke <>
Date: Thu, 22 Mar 2007 18:11:13 -0400

Folks -
Okay, I have parallelization issues yet, as well as fixes needed to zero the
extra points velocities (these are bogus in sander currently, though it is
the sort of thing people don't care about until they start comparing
outputs - it basically does not matter except for program consistency, as
the velocity on an ep is not used...). However, I basically have tip4p and
tip5p working. Now, it would be great if I had some more complex test cases.
The ubiquitin and dna_pol test cases both require ipol=1, which I don't
intend to support. Does anyone have any other model systems that use extra
points (preferably something that will test the more complex frame types)
but don't require ipol == 1?
Thanks - Bob
Received on Sun Mar 25 2007 - 06:07:31 PDT
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