OK, I've got it. A good use for -0.0 (which is NOT exactly the same in
Java as 0.0)
On Sat, May 12, 2012 at 10:22 PM, Robert Hanson wrote:
> how interesting! Yes, that makes sense. The only way I can think of to fix
> this is to set one of the partial charges to a very small number -- 1E-10
> -
how interesting! Yes, that makes sense. The only way I can think of to fix
this is to set one of the partial charges to a very small number -- 1E-10
-- so that it triggers Jmol to consider partial charges as having been set.
Any objection to that?
Bob
On Fri, May 11, 2012 at 9:47 AM, Pillot Paul
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> I've played with this new feature as well and I've found an unexpected
> behavior : when the molecule is an alkane the VDW surface is not computed and
> an error is issued, stating that the file does not contain partial charges to
> display the MEP surface.
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