RE: [PyMOL] conformational states in the mutagenesis wizard

2005-09-08 Thread Warren DeLano
> I beleive the mutagensis wizard in the newer ( > 0.98) will > incorporate the Dunbrack library in some way or another. Indeed: the mutagenesis wizard in the latest betas incorporates the full bb-independent rotamer library and a sampled subset of the bb-dependent library covering populated reg

RE: [PyMOL] out of memory with PyMOL in batch mode

2005-09-08 Thread Warren DeLano
Nicholas, Hmm. At this point, I'm stumped. PyMOL may indeed be leaking memory...we'll have to take a look at this. Could you please email me your complete script/program so that we can attempt to reproduce the problem. In the meantime, I suggest breaking up the rendering job into smaller chu

Re: [PyMOL] runing pymol on linux cluster

2005-09-08 Thread Jason Thomas Maynes
Yes, and it is pretty easy to implement. Display disable: pymol.com -c pymolscript.pml Cheers, JTM "We can be sure that if a detailed understanding of the molecular basis of chemo-therapeutic activity were to be obtained, the advance of medicine would be greatly accelerated." Linus Pauling, N

Re: [PyMOL] conformational states in the mutagenesis wizard

2005-09-08 Thread Dan Kulp
Hey, The rotamer toggle script originally loaded the Dunbrack Backbone-Dependent rotamer library upon PyMOL startup. However, I've changed it so that it will get loaded the first time you try to access the rotamer menu instead. The code is fixed on www.PyMOLwiki.org . Now PyMOL will star

[PyMOL] runing pymol on linux cluster

2005-09-08 Thread Geoui Thibault
Hi list, do you know if it is possible to run Pymol on a linux cluster with display disable in order to calculate frames of a movie faster and taking advatage of the power of the cluster ? Thanks Thibault GĂ©oui.

RE: [PyMOL] out of memory with PyMOL in batch mode

2005-09-08 Thread Nicolas Sapay
Warren, I have tried my script after setting defer_builds_mode and/or -D option to 2. PyMOL still crashes after approximately the same time than previously. The error message is slightly different this time : MoviePNG: wrote /tmp/nsapay_pymol/top0185.png here 185 VLAMalloc-ERR: realloc failed