On Tue, Oct 03, 2006, Scott Brozell wrote:
>
> I recommend that we add some tests for mm_pbsa.
I fully agree: we get lots of user problem reports about mm_pbsa. Of course,
it is synchronizing a complex set of calculations, but there seem to be way
to many points of failure. The scripts should probably doing a lot more
error-checking and providing useful error messages when something goes wrong.
This should be something that perl make relatively easy to do: search all the
outputs for phrases that generally signify successful conclusion, (or flag
a common problem), and stop with a deatiled report of what is wrong, and why.
And, or course, having a "make test.mm_pbsa" target in $AMBERHOME/test
is also a very desirable option.
Not that I am volunteering here :-) Holger: can you work with Scott
to organize what is needed here?
...thx...dac
--
==================================================================
David A. Case | e-mail: case.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. | skype: dacase
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Wed Oct 04 2006 - 06:07:23 PDT
