Dear Jmol-users and developers,
I am writing you to share the settings that give the correct molecular
surface for a periodic slab. Suppose you have a slab model of a surface
with cell vectors {2.9 6.5 50.}, then the molecular surface computed with
the correct boundary conditions is given by:
$ load "slab.pdb" {3 3 1}
$ isosurface slab within [{2.9 6.5 40.}. {0. 0. 100.}, {0. 6.5 0.}, {2.9
0. 0.}] solvent 1.8 lattice {1 1 1}
As I would like to carry out calculations on a grid of points
corresponding to this surface, I am wondering if there is a way to export
such a grid in a convenient format. Ideally the grid should be a list of
points ordered in this way:
x1 y1 z1
x1 y2 z2
x1 y3 z3
x2 y1 z4
x2 y2 z5
x2 y3 z6
x3 y1 z7
x3 y2 z8
x3 y3 z9
and there should be a possibility to chose the grid finesses in terms of
XY spacing. Would be such a feature implemented in one of the future
versions of Jmol?
Thank you,
Otello
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