>> From the comment i understand that the division in line 6 (3917 in > forcefield.cpp) should be with length_jk and not length_ji . > > So, is the comment formula wrong or the code in line 6 (3917 in > forcefield.cpp) ?
No, clearly the code is wrong, since it’s a copy-paste error from 3906. Check also the derivation mentioned in the code (on page 112): http://scidok.sulb.uni-saarland.de/volltexte/2007/1325/pdf/Dissertation_1544_Moll_Andr_2007.pdf Thanks for the heads-up and I’m sorry it took so long for me to go back and verify all of this. -Geoff ------------------------------------------------------------------------------ Everyone hates slow websites. So do we. Make your web apps faster with AppDynamics Download AppDynamics Lite for free today: http://p.sf.net/sfu/appdyn_d2d_mar _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
