Are you using PyMOL on a linux platform? The brick object needs numpy compiled
into the binary, which it isnt in linux version, but mac and windows versions.
If thats the case, I can email details when I get my notes from work.
Esben
Hi All,
Thanks to everyone and for the responses to and encouragement about my
query on visualizing molecular orbitals in pymol.
I'm using PyMol 0.99rc6.
I feel like I'm quite close to a solution. I've developed a routine to
compute a 3 dimensional matrix containing the probability amplitudes
to and encouragement about my
query on visualizing molecular orbitals in pymol.
I'm using PyMol 0.99rc6.
I feel like I'm quite close to a solution. I've developed a routine to
compute a 3 dimensional matrix containing the probability amplitudes
of the orbitals, which I can load into a PyMol brick object
Am Donnerstag, 15. Februar 2007 schrieb BuzB:
I think a way to do this would be to generate a map, like an electron
density map, and then generate a mesh from this, contoured at a given
value.
A good point to start is maybe to look at Learner's APBS plugin. Also there
should be some
Hi All,
I'm trying to develop a way to display quantum mechanical molecular
orbitals in PyMol.
I can compute the probability amplitude at all points in space around
a molecule; at the moment I'm using an extended hückel program to do
this. I would like to be able to draw a mesh or a surface,
