Re: [Jmol-users] pdb file format and electrostatic molecular potential surface

2008-02-15 Thread Reinhold Stoermann
Bob Hanson schrieb: The trick to updating the menu is to use the frame command. If you only have one frame, just add this: frame 0 and the menu will be updated to enable isosurface mapping of MEP Bob frame Reinhold Stoermann wrote: Hello to all, I just joined this list,

[Jmol-users] [Fwd: Call for Papers: Modeling symposium at Fall ACS meeting]

2008-02-15 Thread Bob Hanson
Here you go! Original Message Subject:Call for Papers: Modeling symposium at Fall ACS meeting Date: Thu, 14 Feb 2008 20:20:56 -0500 From: Lisa Bell-Loncella [EMAIL PROTECTED] Reply-To: Chemistry Education Discussion List [EMAIL PROTECTED] Organization:

[Jmol-users] Molecular lipophilic(ity) potential

2008-02-15 Thread Reinhold Stoermann
Hello again, as far as I have seen from the jmol documentation there is no support for coloring a molecular surface according the molecular lipophilic potential (MLP). Chime provided a method to do that, probably by assigning a lipophilicity value to each atom, but I'm ignorant of the detail

Re: [Jmol-users] Molecular lipophilic(ity) potential

2008-02-15 Thread Angel Herraez
Reinhold, I remember this was raised some times before, and Jmol does not have that support. The problem is knowing how the lipophilicity potential is calculated, and that's likely impossible to find out for Chime. I'm not sure now if RasMol has this too. That's open source and could be taken

Re: [Jmol-users] jmol applet export image

2008-02-15 Thread Rolf Huehne
Hi Mauricio, if you don't want to add additional information to the image (like we do at our site) you can send back the decoded image also directly. Just replace Content-type: text/html\n\n by Content-type: image/jpeg\n\n and then print the image data instead of the IMG tag with

Re: [Jmol-users] jmol applet export image

2008-02-15 Thread Angel Herraez
Mauricio, thanks for sharing. I'll add that to the Wiki so we don't loose it. I've found what looks like another solution using PHP rather than Perl: http://dean.edwards.name/weblog/2005/06/base64-ie/ - This SF.net

Re: [Jmol-users] Problem using Jmol with 64bit Ubuntu

2008-02-15 Thread Angel Herráez
Sorry I cannot help directly, but there was a recent discussion on either this list or the developers, regarding Java 1.7 givng trouble So maybe it's not a 64bit issue, but a Java one. Search the lists (they are linked from Jmol home webpage) HTH

Re: [Jmol-users] Bug with echo 0% Y position

2008-02-15 Thread Angel Herráez
I can cofirm Eric's observation. The problem is with 0% Y Same happens with 100% X, and it is no longer right-flushed, the text goes outside the panel even at 95% X. Maybe it's not wrong positioning, but wrong justification? It is OK in 11.4.RC5 Both 11.5.7 and 1.5.6 fail

Re: [Jmol-users] [Fwd: paper What's new for Jmol successfully submitted]

2008-02-15 Thread Eric Martz
Dear Bob, I know you'll have way too much but here are some ideas. At 2/15/08, you wrote: Q: What new features would you include? Maybe not the newest, but dramatic in a presention: Surfaces, cavities, and molecular orbitals. Animations. You might mention that Nature now links every new

Re: [Jmol-users] Bug with chain numbers of PBD files??

2008-02-15 Thread Li Yang
Correction to previous email. Second example should be 2DHB http://www.rcsb.org/pdb/files/2DBH.pdb -Original Message- From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] On Behalf Of Li Yang Sent: Friday, February 15, 2008 5:25 PM To: jmol-users@lists.sourceforge.net Subject: [Jmol-users]

Re: [Jmol-users] Molecular lipophilic(ity) potential

2008-02-15 Thread Bob Hanson
Reinhold Stoermann wrote: Hello again, as far as I have seen from the jmol documentation there is no support for coloring a molecular surface according the molecular lipophilic potential (MLP). Chime provided a method to do that, probably by assigning a lipophilicity value to each atom, but

[Jmol-users] Bug with echo 0% Y position

2008-02-15 Thread Eric Martz
The following script worked in previous Jmol applet versions (I'm not sure exactly how long ago): set echo viewNumber 0% 0%; font echo 16 sans bold; color echo [xCC]; echo Now Showing View 1 Now, in 11.5.7, the echo is out of view, invisible, below the bottom of the Jmol viewport. If,

[Jmol-users] Bug with chain numbers of PBD files??

2008-02-15 Thread Li Yang
Hi, I am using Jmol 11.4.RC5 version of desktop application, and get wrong number of chains ( and polymers) for PDB molecules. Here are two examples: Open Jmol application, click on File-Open URL, type http://www.rcsb.org/pdb/files/1UBI.pdb From the popup menu, it displayed 1UBI-Chains: 2. But

[Jmol-users] What's new for Jmol

2008-02-15 Thread Nick Greeves
Hi Bob, You've got any easy job, so much great new stuff! The problem is to pick the best! I'd be pleased if you chose to highlight any of the examples from ChemTube3D.com which are all beneficiaries of recent developments. I'll try and assist by picking out some of my favourites: 3D

Re: [Jmol-users] Bug with chain numbers of PBD files??

2008-02-15 Thread Angel Herráez
If I remember correctly, Jmol reads atoms without any chain ID as an extra chain. This can be questioned, but that's the way it works now - This SF.net email is sponsored by: Microsoft Defy all challenges. Microsoft(R)

Re: [Jmol-users] Problem using Jmol with 64bit Ubuntu

2008-02-15 Thread Egon Willighagen
On Feb 15, 2008 9:35 PM, Angel Herráez [EMAIL PROTECTED] wrote: Sorry I cannot help directly, but there was a recent discussion on either this list or the developers, regarding Java 1.7 givng trouble So maybe it's not a 64bit issue, but a Java one. Search the lists (they are linked from Jmol