Dear users and developers of gromacs, although running the tests is straight forward some advice how to interpret the results would be helpful. If a test ends with Testing xyz . . . PASSED but check mdp file differences and 'diff' of the mdp files shows a differenet file header only everything seems to be fine. Is this right?
One of the 45 pdb2gmx tests fails. Presumably it is that one which puts its files into: pdb2gmx/pdb-6pti/ffencads/none/spc The potential energies of the other tests in ener.log deviate from those in reference_s.log. Is there a rule of thumb how small the deviations should be in order to be tolerable? Best regards Bernhard Bandow -- --------------------------------------------------------------------- Dr. Bernhard Bandow Phone: +49 511 762 794727 Leibniz Universitaet Hannover FAX: +49 511 762 3003 RRZN / HLRN Email: ban...@rrzn.uni-hannover.de Schlosswender Str. 5 D-30159 Hannover http://www.rrzn.uni-hannover.de/ Germany http://www.hlrn.de/ --------------------------------------------------------------------- _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
