RE: [PyMOL] modifying atom coordinates

2003-09-17 Thread Warren L. DeLano
Hi Edmund, Actually, PyMOL uses a set of stored coordinates for fragments and residues. They can be found in $PYMOL_PATH/data/chempy/fragments. The files have .pkl extensions, which stands for pickled chempy model. These files can be viewed directly in PyMOL, or can be introspected by unp

RE: [PyMOL] alternative method for loading coordinates

2003-09-17 Thread Warren L. DeLano
Rob, There isn't a public API function which does this at present but the private _cmd.get_pdb call does exactly that. To see an example of how it is used, look at the "save" function in modules/pymol/exporting.py. I'll add a cmd.get_pdbstr() function to the next version of PyMOL, since

[PyMOL] Pymol on mac

2003-09-17 Thread Smita
Hi All, I am a very new user of pymol. I just started yesterday. I have installed the 0.9 version for mac. When I start the program, the menu bar on the graphics window does not appear. I know that everything is possible with the command line but since I am a new user, I would prefer to see th

Re: [PyMOL] energy minimisation in python

2003-09-17 Thread D. Joe Anderson
On Wed, Sep 10, 2003 at 10:57:59AM +0300, Dr. Daniel James White PhD wrote: > Warren , > > Are you aware of the python MMTK molecular dynamics package? > AMBER force field and energy minimisation are there! > Could this be easily interfaced with pymol? > > http://starship.python.net/crew/hinsen/M

Re: [PyMOL] Transparent cartoons?

2003-09-17 Thread andRe ambrosio
hi, i've succesfully done transparent cartoons, combining PyMOL and ADOBE PHOTOSHOP. here goes my tip: on PyMOL: 1 - ray-trace and save your picture without cartoons (with your favorite color style); 2 - now, load the cartoons (with colors you want), and paint the previous molecule (without c

[PyMOL] modifying atom coordinates

2003-09-17 Thread Edmund Kump
Greetings, I am interested in modifying how pymol generates the coordinates of atoms in a peptide chain as you add residues to it. I am an undergraduate math student, so my knowledge in this area is in the range of "nothing". I would assume that this would be in the bonding or editor modules