For a small molecule I can compute an electrostatic potential-mapped
isosurface like this:
isosurface name sasurface 1.4 map color range min max
'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
I'm not able to compute the sasurface of a water (H2O) molecule:
$ isosurface test sasurface 1.4
test created with cutoff=0.0; isosurface count: 0
$ show isosurface
$
After the above commands, I cannot see any surface drawn, and in fact
after issuing the show isosurface command, it's not
Bob,
This might be useful, but I'm frustrated that I blew getting the JmolScript
history. Formerly, this text could simply be copied. Did something change in
Java security related to this?
Anyway, here's the point of possible interest: While trying to cause this
error, I kept my eye on the
On 23 Jun 2012 at 11:31, Otis Rothenberger wrote:
This might be useful, but I'm frustrated that I blew getting the JmolScript
history. Formerly, this
text could simply be copied. Did something change in Java security related to
this?
Yes, after some Java version update, text can no longer
Not sure if its helpful, but this page shows a translucent isosurface
for water colored by molecular electrostatic potential, in Jmol 12.3.22. -Eric
http://proteopedia.org/wiki/index.php/User:Eric_Martz/Sandbox_8
At 6/23/12, Daniel Aioanei wrote:
I'm not able to compute the sasurface of a water
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
but the signed applet works fine -- just not the unsigned applet.
On Sat, Jun 23, 2012 at 11:25 AM, Angel Herráez angel.herr...@uah.eswrote:
On 23 Jun 2012 at 11:31, Otis Rothenberger wrote:
This might be useful, but I'm frustrated that I blew getting the
JmolScript history. Formerly, this
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