sorry- I saw this but was a bit too busy to look into the details. one issue
is that the OW gets different radii for diff PBradii sets- for example, 0.8
and 1.2 for mbondi and mbondi2- is this option included? a quick look made
it seem hardcoded to 0.8
thanks for doing this!
carlos
On Tue, Dec 1, 2009 at 12:20 PM, Scott Brozell <sbrozell.rci.rutgers.edu>wrote:
> Hi,
>
> Carlos please verify that this fixes bug 108 that you reported.
>
> Thanks MengJuei,
> Scott
>
> On Tue, Dec 01, 2009 at 10:53:44AM -0500, case wrote:
> > On Mon, Nov 30, 2009, MengJuei Hsieh wrote:
> > >
> > > Forget about PQR, considering the context of algorithms inside the
> tleap,
> > > 0.8 Å radii should be the value that LEaP intended to assign.
> >
> > ...applied...thanks...dac
> >
>
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