MY EMAIL NEEDS A CORRECTION
I missed out the 2
the correct equation must be
1 1
kab * term6 = ------------- = -------------------
1 ( rab )6 ( rab )6
--- * ( --- ) ( --------------- )
2 * kab ( Rab ) ( Rab * (2 * kab )**1/6 )
======= =======
and
Evdw = kab * {( Rab / rab )**12 - 2 * ( Rab / rab )**6}
==
or in code something like
rab = OBForceField::VectorDistance(pos_a, pos_b);
const double term = Rab / rab;
double term6 = term * term * term; // ^3
term6 = term6 * term6; // ^6
const double term12 = term6 * term6; // ^12
energy = kab * ( term12 - 2 * term6 );
==
------------------------------------------------------------------------------
Join us December 9, 2009 for the Red Hat Virtual Experience,
a free event focused on virtualization and cloud computing.
Attend in-depth sessions from your desk. Your couch. Anywhere.
http://p.sf.net/sfu/redhat-sfdev2dev
_______________________________________________
OpenBabel-Devel mailing list
OpenBabel-Devel@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-devel
