[PyMOL] Secondary structure for C-alpha only and coarse-grained models

2013-11-09 Thread Tsjerk Wassenaar
Hey :) I thought there was a post recently about showing secondary structure in C-alpha only models. I can't find it anymore, but in any case it's something popping up now and again. For reconstruction of high-resolution models out of coarse-grained ones, I came up with a very simple algorithm for

Re: [PyMOL] alignment of metal coordination

2013-11-09 Thread Mike Marchywka
> From: ccp4...@hotmail.com > To: pymol-users@lists.sourceforge.net > Date: Fri, 8 Nov 2013 19:53:50 -0600 > Subject: [PyMOL] alignment of metal coordination > > Hi, > > Is it possible to align two structure based on metal coordination or > metal-coordinatin

Re: [PyMOL] alignment of metal coordination

2013-11-09 Thread Tsjerk Wassenaar
Hi, I'd say that align would be a good start with a selection like: align byres protein1 within 5 of metalion1, byres protein2 within 5 of metalion2 And from there you can see if further refinement is needed. The 5A is arbitrary :p Cheers, Tsjerk On Sat, Nov 9, 2013 at 1:24 PM, Mike Marchywk

[PyMOL] movie, ~1700 residues, out of memory

2013-11-09 Thread Christian Becke
Dear pymol users, I'm trying to create a movie, using lsqman and pymol, of a molecule of ~1700 residues (HETATMs deleted, no hydrogens, alternative conformations removed). I created 60 pdb files with lsqman and loaded them (as different states of the molecule) into pymol. In the default "lines"

[PyMOL] default values in pymol?

2013-11-09 Thread neshat haq
Can anyone tell where can I get the default values of van der wall radii (or other radii) used in pymol, for atoms and combinations of atoms, like C, N, O, C=O, CH3, ..etc -- Best regards Neshatul Haque PhD, Dpt of Biotechnology university of hyderabad

[PyMOL] apply spectrum per MODEL in PyMOL script

2013-11-09 Thread Jerome BENOIT
Hello List, is there a way in PML script to apply a specific spectrum to each MODEL (as define in PDB data file) ? Thanks in advance, Jerome -- November Webinars for C, C++, Fortran Developers Accelerate application p