Hi,
I just want to make sure that I fully understand what a source code
src/forcefielduff.cpp is saying.
In 'void OBFFAngleCalculationUFF::Compute()', there is no content in case 2 and
case 4. Is the energy calculated by using the default form (sp3) for case 2 and
case 4, or not calculated at all?
In 'if (gradients)', the content in case 4 is supposed to be put in case 6, and
case 4 should keep empty to be consistent with previous code, am I right?
Thank you.
Dai
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
