Dear Dave,
On 04.03.12, case wrote:
> On Sun, Mar 04, 2012, Holger Gohlke wrote:
> >
> > In $AMBERHOME/src/mm_pbsa/Examples/05_MMPBSA_Decomp_Residue, the
> > differences arise from the PB polar part whereas the surface part from
> > GB agrees.
>
> Should we make this into a test case? I am pretty sure that none of the other
> developers know to re-run these Examples when the code changes.
>
Actually, it was part of the overall test procedure up until Amber11, as was the "top-level" compilation/installation of mm_pbsa.pl related executables/files. Both vanished during the course of the Amber12 development from test/Makefile and src/Makefile without us doing it.
I just re-added the mm_pbsa.pl tests to test/Makefile so that they should be run now with a "make test". The tests are comparable in speed with the ones for RISM.
I think it would be good to have the Example section below src/mm_pbsa rather than as part of the test directory because this section is also meant to help users set up their mm_pbsa.pl calculations.
Best regards
Holger
> >
> > We will compare our current version against the olderDusseldorf branch,
> > also looking at idecomp1.
>
> ...thanks!....dave
>
>
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--
++++++++++++++++++++++++++++++++++++++++++++++++++
Dr. Holger Gohlke
Professor fuer Pharmazeutische/Medizinische Chemie
Heinrich-Heine-Universitaet Duesseldorf
Institut fuer Pharm. und Med. Chemie
Universitaetsstr. 1
40225 Duesseldorf
Germany
Tel.: (+49) 211-81-13662; Fax: (+49) 211-81-13847
Email: gohlke.uni-duesseldorf.de
URL: http://cpclab.uni-duesseldorf.de
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Received on Sun Mar 04 2012 - 03:30:02 PST
