Dear Bob,
> Maybe:
> REMARK1 P2N format created by version:... date:
ok
> Did you say *I* decide? Please, *you* decide!
I just did not want to be pushy ;-)
> What about columns 67-76? They are available in the PDB spec.
just perfect
If I understand you, adding chemical e
Dear Bob,
> questions answered in line below...
Sorry for the delay; I looked back in the R.E.D. code.
> Jmol doesn't need atom symbols, but as you can imagine, CA for calcium and
> CA for alpha carbon is not conducive to unambiguous resolution of elements
> without that key field. There are no
On Fri, Nov 12, 2010 at 10:38 AM, Otis Rothenberger
wrote:
> Bob,
>
> I think "A" is all I need." Everything we do is based on issues related to
> the model in the Jmol window (I think? See below). This involves queries to
> a number of resources (check name, check image, get remote db molfile, c
All,
I apologize for packing two questions in one chain, but now that it's
done, I don't want to break chain.
As an organic chemist, I got dragged into this coordination compound
issue kicking and screaming - "So it goes." Here's a blog that uses
ferrocene in PubChem as an example of the probl
Bob,
I think "A" is all I need." Everything we do is based on issues related
to the model in the Jmol window (I think? See below). This involves
queries to a number of resources (check name, check image, get remote db
molfile, check FIND in database SMILES vs model SMILES... ), but the
query
On Fri, Nov 12, 2010 at 9:22 AM, Otis Rothenberger wrote:
> Bob,
>
> Thanks for the quick repair job!
>
> Follow-up question: By my testing, the SPn SMILES notation allows
> complete FIND/compare ability for simple square planar complexes. Does
> the order of the ligands in the octahedral SMILES c
Bob,
Thanks for the quick repair job!
Follow-up question: By my testing, the SPn SMILES notation allows
complete FIND/compare ability for simple square planar complexes. Does
the order of the ligands in the octahedral SMILES carry the same punch?
I've had success with simple tests, but there's
Looks more promising
http://www.appleinsider.com/articles/10/11/12/oracle_and_apple_announce_openjdk_for_java_on_mac_os_x.html
--
Professor Henry S Rzepa.
+44 (020) 7594 5774 (Voice); http://www.ch.ic.ac.uk/rzepa/ & /rzepa/blog
Dept. Chemistry, Imperial College London, SW7 2AZ, UK.
(Voracio
move has the slab parameter, but does not take a time.
moveto doesn't take slab
The for loop that Bob has suggested will be your best choice
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Simpl
I'll ask those more clearly:
Q: Would it be for the current model only, or for all models?
Q: How would we decide that? Perhaps by previously selecting the atoms it
would apply to?
When you would like to simulate molecule within a plane wave basis sets
> approximation, you must build a cell a
some suggestions...
On Fri, Nov 12, 2010 at 5:41 AM, Matthew Saderholm <
matthew_saderh...@berea.edu> wrote:
> Greetings,
>
> I am sure that I am missing something, but I can't get a particular
> animation script to work. I want to do the following set of steps:
>
>
> 1. load the iconic DNA tr
Ah, HA! Found it. It was in the SMILES reader translating indicated
stereochemistry to actual 3D positions when a new component mark "." was
followed by a stereochemistry indicator with H, "[...@h]", which was followed
immediately with the SECOND ring bond connection number. Wow. That's
obscure. On
Thanks Angel,
I put in
slab 90; delay 0.1; slab 80; delay 0.1; slab 70; delay 0.1; slab 60; delay 0.1;
slab 50; delay 0.1; slab 40; delay 0.1; slab 30; delay 0.1; slab 20; delay 0.1;
slab 10; delay 0.1; slab 0;
and that did the trick. Is there a way to do this with the move or moveto
comma
(I was probably wrong when I said that Z translation and zoom are the
same, but the main point still applies)
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Simplifying enterprise desktop deploym
Hi Matt
I'm not sure of this, but rather than changing the Z translation I
would try changing the slab incrementally
When you say that it works manually using the mouse, are you zooming
in? That is what Z translation means. Or are you shifting the slab
plane? That is waht an incrmemental slab
Greetings,
I am sure that I am missing something, but I can't get a particular animation
script to work. I want to do the following set of steps:
1. load the iconic DNA transcription factor structure (1d66)
2. rotate it to align the helix along the Z axis (in/out of screen)
3. color & sp
Dear Bob,
Q: Would it be for the current model only, or for all models? How would we
decide that? Perhaps by previously selecting the atoms it would apply to?
A: No you want all the atom to be affected. You literally want to rebuild
the cell around.
Q: We would not necessarily have to remove a
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