On 11 December 2012 16:39, David van der Spoel sp...@xray.bmc.uu.se wrote:
On 2012-12-10 15:44, Geoffrey Hutchison wrote:
The SSSR of buckyball has changed. Can I just update the energy in the
appropriate test file?
Yes. You can do that manually or run ffmff94 -g to re-generate the test file.
On 2012-12-10 15:44, Geoffrey Hutchison wrote:
The SSSR of buckyball has changed. Can I just update the energy in the
appropriate test file?
Yes. You can do that manually or run ffmff94 -g to re-generate the test file.
By the way is there an instruction somewhere how to add tests to the
Due to recent changes to the SSSR code, the exact SSSR returned has
changed (e.g. for cubane). I fixed the corresponding test failures
(which depended on the specific SSSR) but one remains.
The MMFF94 energy of buckyball has changed:
not ok 17 # calculated energy incorrect for molecule
