Hello all -
As a grad student, I used Grasp to do extensive (albeit) simple
calculations on surface properties.
Grasp specifically assigned floats or ints to specific surface
vertices (triangles) which could be assigned to subsets and
calculated upon.
I am interested in possibly doing similar work with PyMol. I might
want to, for example, calculate the average of a specifically
assigned numerical property over an interface and write it to a
file. I would also like to calculate a "local surface
curvature" (something like what grasp does with the green/grey
coloring scheme), I would guess that this is not currently possibly
in PyMol.
Would I have to write a plugin for PyMol to do this kind of stuff? I
am guessing that the numerically intense stuff would have to be done
in C/C++.
Thanks for you time,
Ben
--
Ben Hitz
Senior Scientific Programmer ** Saccharomyces Genome Database ** GO
Consortium
Stanford University ** h...@genome.stanford.edu