Re: [PyMOL] molecular sculpting

2002-07-19 Thread Lieven Buts
DeLano, Warren wrote: Right now I'm not sure the sculpting feature is more than entertainment, but my expectation is that it will become part of PyMOL's crystallographic model building system in the future. I agree. I think it has great potential there, as it allows for a more physical or

Re: [PyMOL] molecular sculpting

2002-07-18 Thread Lieven Buts
patricia.a.elk...@gsk.com wrote: I would like to understand the molecular sculpting possibilities of pymol but haven't been able to figure it out yet. When using the wizard, the first request is to click and atom but how to proceed from there? I have used the bit of script provided on the

RE: [PyMOL] molecular sculpting

2002-07-18 Thread DeLano, Warren
Molecular sculpting works like a real-time energy minimizer, except that it isn't minimizing the energy. Instead, its just trying to return local atomic geometries (bonds, angles, chirality, planarity) to the configuration the molecules possess when they were first loaded into PyMOL. To