Re: [Jmol-users] bond order

2009-09-22 Thread Daniel Gurnon
Thanks for the help everyone. Angel, the vrml output does "freeze" cylinders, so for simple situations with only one double bond I can position the molecule appropriately and get the structure I want. But when double bonds exist in different planes, I get a 3D snapshot as a vrml file with inconsist

Re: [Jmol-users] bond order

2009-09-22 Thread Robert Hanson
feature request. On Tue, Sep 22, 2009 at 3:38 PM, wrote: > On Tue, September 22, 2009 3:30 pm, Robert Hanson wrote: > > multiple bonds -- I guess this depends upon your definition of "ideally." > > Others feel that "ideally" the bonds should rotate so that there is never > > a > > question as to

Re: [Jmol-users] bond order

2009-09-22 Thread rgb
On Tue, September 22, 2009 3:30 pm, Robert Hanson wrote: > multiple bonds -- I guess this depends upon your definition of "ideally." > Others feel that "ideally" the bonds should rotate so that there is never > a > question as to their order. In addition, this introduces the ambiguity in > cases su

Re: [Jmol-users] Freezing with invalid spt file

2009-09-22 Thread Robert Hanson
don't do that. You are producing a 55,000+ line script that IS processed. Only when the entire script is parsed is the check done that displays the error or does the exit. Just don't do that! On Tue, Sep 22, 2009 at 3:15 PM, Eric Martz wrote: > Dear Bob, > > You replied to this message with your

Re: [Jmol-users] load trajectory

2009-09-22 Thread Robert Hanson
Right. It has limited applications. I'm not sure I'm really very keen on that animation you have there, though... On Tue, Sep 22, 2009 at 3:10 PM, Eric Martz wrote: > Dear Bob, > > Thanks for reminding me that I should be using "load trajectory" for > multiple-model PDB files where only the coord

Re: [Jmol-users] Freezing with invalid spt file

2009-09-22 Thread Eric Martz
Dear Bob, You replied to this message with your "load trajectory" suggestion, which seems to me to be related to a separateh thread. I am still interested in whether something simple can be done to keep Jmol from freezing with the two-command sequence below. -Eric >On Sun, Sep 20, 2009 at 11

[Jmol-users] load trajectory

2009-09-22 Thread Eric Martz
Dear Bob, Thanks for reminding me that I should be using "load trajectory" for multiple-model PDB files where only the coordinates change, not the atoms. I note that only one frame can be displayed at a time in trajectory mode. Often I want to show a ligand from the docked frame in other frame

Re: [Jmol-users] bond order

2009-09-22 Thread Angel Herráez
Hi Daniel Adding to what Bob has already replied, > from the Jmol application or signed applet: > write "XXX.vrml" > or > write VRML "XXX.xxx" In addition, Daniel, you have "export to VRML" in the pop-up menu (depending on the version of Jmol, in "Save" or in "File"). It will eventually be in

Re: [Jmol-users] bond order

2009-09-22 Thread Robert Hanson
from the Jmol application or signed applet: write "XXX.vrml" or write VRML "XXX.xxx" multiple bonds -- I guess this depends upon your definition of "ideally." Others feel that "ideally" the bonds should rotate so that there is never a question as to their order. In addition, this introduces the

Re: [Jmol-users] Animation/spin incompatibility

2009-09-22 Thread Eric Martz
Dear Bob, At 9/20/09, Robert Hanson wrote: >That's fixed. They are no longer incompatible. I'll get a version out >on chemapps.stolaf.edu later today. Thanks for fixing the incompatibility! >Anything else on your mind, Eric? > >Bob Well, Bob, I'll be sure and let you know if anything else comes

[Jmol-users] bond order

2009-09-22 Thread Daniel Gurnon
Hi everyone. Question about bond order and exporting: I'm working with an animation program which understands VRML. There are many molecular visualization tools out there and several can export to vrml...the problem is, I haven't found one that can display bond order AND export the resulting s