[MMTK] object or module for molecule-centered grid

Andrew D. Fant fant at pobox.com
Fri Mar 10 21:00:34 CET 2006


Afternoon all,
    Is there code in MMTK, or has anyone written any, that will take a molecule,
orient it to the usual standards (center of gravity, aligned to principal
moments of inertia) and generate a uniformly-spaced set of grid points to
surround it?  I'll admit to being a novice, so I apologize if this is already in
the API in a place I didn't look.  It doesn't seem like it would be too hard to
code, so I'll try and write it myself if nobody else has, but before I spend a
weekend cursing the keyboard, I figured that I should check.

Thanks,
	Andy

-- 
Andrew Fant    | And when the night is cloudy    | This space to let
Molecular Geek | There is still a light          |----------------------
fant at pobox.com | That shines on me               | Disclaimer:  I don't
Boston, MA     | Shine until tomorrow, Let it be | even speak for myself




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