I would like to visualize the electrostatic potential above a
crystalline surface. I have carried out a single-point calculation at
the plane-wave/DFT level of theory with the program CASTEP, asking to
save the formatted electrostatic potential in a separate file (with the
option "write_formatt
When I try those files, this looks better to me:
load "m.castep" {3 3 1}
isosurface s1 resolution 10 sasurface 1.4 map "m.pot" translucent
Isn't that more what you are looking for?
Not sure of the additional parameters you are adding there.
Bob
On Thu, Nov 15, 2012 at 5:52 AM, Otello Maria R
wait, I see. If I do
isosurface "m.pot"
then I see that the CASTEP output surface overflows into the bottom of the
unit cell. Yes, that's a problem. You need the PERIODIC keyword after the
MAP keyword in the isosurface command. Still, I'm seeing the top not the
same as the bottom. So there is st
I'll investigate this further later today.
On Thu, Nov 15, 2012 at 8:09 AM, Robert Hanson wrote:
> wait, I see. If I do
>
> isosurface "m.pot"
>
> then I see that the CASTEP output surface overflows into the bottom of the
> unit cell. Yes, that's a problem. You need the PERIODIC keyword after
Overnight I got an automatic Windows update; don't know if that is
involved, but I notice that this morning I can no longer troubleshoot
JSmol locally on Firefox (16.0.2, Oct. 26 release) anymore. Works fine
loading files from the web, just not locally.
--
Robert M. Hanson
Larson-Anderson Profes
This is fixed for Jmol 13.0.9 and 13.1.9. When mapping CASTEP cube data,
Jmol was not resetting the origin to (0,0,0) at the start of mapping. So it
was pulling mapped data from the wrong place in the cube file.
http://chemapps.stolaf.edu/jmol/Jmol-13.zip
Thank you very much, Otello, for spotting
On 11/15/2012 05:25 PM, Robert Hanson wrote:
> Overnight I got an automatic Windows update; don't know if that is
> involved, but I notice that this morning I can no longer troubleshoot
> JSmol locally on Firefox (16.0.2, Oct. 26 release) anymore. Works fine
> loading files from the web, just not
Bob,
I'm still having problems with Firefox in general, but I did lose local usage
on Chrome and MSIE after the Windows update. MISE gave me access denied errors
locally. I still have local control on my Mac (Safari and Chrome) - nice
because of speed while troubleshooting.
On the former Firef
It's one or two weeks ago that I was testing JSmol and I quit trying
to do it locally, either in Firefox or Chrome, because of several
security errors. Only from server I could work reliably.
So it may not be exactly that version, but even a former one (I have
not tracked my version lately, but
yes, that's masking the value to a byte, 0xFF -- 8 bits on.
On Thu, Nov 15, 2012 at 11:53 AM, Otis Rothenberger
wrote:
> Bob,
>
> I'm still having problems with Firefox in general, but I did lose local
> usage on Chrome and MSIE after the Windows update. MISE gave me access
> denied errors loca
Finally i had time to try locally JSmol and i had troubles of cpu working at
100% probably because i was using too many windows with firebug acxtivated.
Linux 16.02 on linux here.Pino
Messaggio originale
Da: hans...@stolaf.edu
Data: 15/11/2012 17.25
A: "jmol-users@lists.sourceforge.n
By the way -- this is the error we are getting when the browser sets the
canvas width to a non-integer value. I don't know why it does that, but we
can obviously round the values and be OK. The problem is also associated
with Otis' problem with the right-hand scroll. I am not successfully
detecting
Looks like we might be in business with thread-like behavior in JSmol. This
is nontrivial, but
http://chemapps.stolaf.edu/jmol/jsmol/test2.htm
now demonstrates that with it's start-up script, allowing for asynchronous
delays within the script. (The script is suspended until the delay is
complete,
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