Hi,
On Wed, May 9, 2012 at 8:56 PM, Sidney Elmer <paulymer.gmail.com> wrote:
> Thanks for the response, Dan. I also looked into using molsurf, but it
> didn't look like it gave the contribution of the surface area of <mask> to
> the total surface area, like 'surf' does.
Yes, unfortunately the way the 'molsurf' algorithm is currently
implemented it isn't as easy to partition as the LCPO algorithm. Since
the latter works on pairs of atoms its easy to get the contribution of
any individual atom by calculating the effect of the neighbors without
actually calculating the area for the neighbors themselves. In
contrast, when you construct a Connolly-type surface you're making all
kinds of geometric shapes from the atomic positions, so in the end
when you're calculating the overall area you're no longer summing up
over atoms. It can of course be done and it's on a big to-do list, I
just haven't gotten to it yet. Hopefully next release (fingers
crossed)...
-Dan
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Received on Thu May 10 2012 - 07:00:04 PDT
