RE: [PyMOL] Displaying/defining double bonds in a ligand molecule

2006-03-06 Thread Mark A Saper
Wulf et al, I've had similar results to what you report even with a session file created with the latest version of PyMol. You should first try what Warren suggests. Then, if the specular highlights still look too contrasty, you can try reducing the specular_intensity to about 0.2 and a

Re: [PyMOL] Arrows Too Short?

2006-03-06 Thread gilleain torrance
Hello, This is only my opinion right... But it seems to me that converting hbonds into secondary structure elements (helices, strands, paperclips...) can be tricky at the boundaries when bonds are just too short or just the other side of the correct angle. To illustrate this with 1m6q (which is

[PyMOL] Some VRML improvements

2006-03-06 Thread Chris Want
Hi Warren, I've tried sending this patch directly to your email address a couple of times in the last month, but I never heard back from you -- maybe your spam filter doesn't like the attachment? (Hehe, either that or you find me annoying.) Anyways, I'll try sending it indirectly through the mai

RE: [PyMOL] Displaying/defining double bonds in a ligand molecule

2006-03-06 Thread Warren DeLano
Wulf, Unfortunately, the lighting model has changed...I am assuming that you are having problems with existing session files or scripts? It may be necessary to reoptimize the lighting settings. The new defaults are: set ambient, 0.14 set gamma, 1.0 set direct, 0.45 set reflect, 0.45 set spe

RE: [PyMOL] Displaying/defining double bonds in a ligand molecule

2006-03-06 Thread Warren DeLano
Wulf, The easiest thing would be to convert your small molecule to an SDF, MOL, or MOL2 format before loading it into PyMOL. Short of that, you'd have to select each bond independently (ctrl-right-click while in editing mode) and use Ctrl-W to set the valences. Cheers, Warren -Original M

Re: [PyMOL] (no subject)

2006-03-06 Thread gilleain torrance
Hi, I found out how to do ... something ... like this the other day.

[PyMOL] gui/viewer position

2006-03-06 Thread Marc Bruning
hello, is it possible to define the gui and viewer positions on startup separately? thanks, marc

[PyMOL] Displaying/defining double bonds in a ligand molecule

2006-03-06 Thread Wulf Blankenfeldt
Hello pymolers, I'd like to display double bonds in a small molecule ligand bound to the active centre of a protein. Of course, the ligand is non-standard, i.e. pymol doesn't know about its chemical nature. Googling a bit, I found that I can set valence, 0.1 but this only display double bon