17 Jan
2011
17 Jan
'11
2:21 p.m.
On Mon, 2011-01-17 at 14:19 +0100, Romain Talon wrote:
It is maybe totally useless to put a charge equal to -0.5 instead of -1 for an oxygen which is involved in a non-covalent binding with an ion but I didn't found any information about that...
It probably is useless as electrostatics is not included in the geometry term of the target function, afaiu. -- "I'd jump in myself, if I weren't so good at whistling." Julian, King of Lemurs