For a small molecule I can compute an electrostatic potential-mapped
isosurface like this:
isosurface sasurface 1.4 map color range
'pymol-generated.dx' translucent .2
zoom 40
Once I have the surface, how can I compute the integral of an
arbitrary function of the electrostatic potential on the
Daniel,
I would suppose you would need the set of vertex positions, vertex values,
and faces. Then you would need some sort of algorithm that would give you
the integration across a triangle that has three different values, one on
each vertex. Summing over all the faces would give you the integral
I would like to use to export the surface data and to use it outside
jmol. For that I exported the surface with "write mesh isosurface
", but now I have a few more questions:
1. Is it true that "write mesh" should put enough information for my
needs in the xjvxl file, and that "write isosurface" i
On Sun, Jun 24, 2012 at 1:02 PM, Daniel Aioanei wrote:
> I would like to use to export the surface data and to use it outside
> jmol. For that I exported the surface with "write mesh isosurface
> ", but now I have a few more questions:
>
> 1. Is it true that "write mesh" should put enough informa
I just tried out the wrl format for the isosurface of a small
molecule, but I think this may not be the best choice for what I need.
Since .wrl stores color information I would need to convert that back
into the actual electrostatic potential values that I need. Assuming I
reverse Jmol's value-to-c
oh, I forgot about that. Right. You want the values
why not just use this:
x = getProperty("isosurfaceInfo")
write VAR x x.txt
and parse that?
Bob
On Sun, Jun 24, 2012 at 9:49 PM, Daniel Aioanei wrote:
> I just tried out the wrl format for the isosurface of a small
> molecule, but I thi
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