Thanks you very much! Best Regards Mickaël Gadroy
2011/6/6 David Lonie <[email protected]> > On Mon, Jun 6, 2011 at 10:17 AM, David Lonie <[email protected]> wrote: > > Hi Mickaël, > > > > I've needed to do this myself at some point, but I ended up using the > > OpenBabel forcefield code directly (this is actually how the > > ForceField extension works). AFAIK, there is no way to access an > > extension's members from within another extension. > > > > See http://openbabel.org/dev-api/classOpenBabel_1_1OBForceField.shtml > > for more, here's one of the examples for a geo opt with conjugate > > gradients and MMFF94: > > Also, if you need a progress indication, the optimization can be > performed stepwise. Dig around in the forcefield extension's sources > to see how this works. > > Dave > WebRep Overall rating
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