[PyMOL] Sausage representation

2017-04-27 Thread Daniel Munoz Escudero
Hello, I found in this repository http://muralab.org/~cmura/PyMOL/ an script (average3d.py) to perform the sausage representation in PyMOL. Although it works perfectly good with the pdbs given in the examples, I couldn't get the same results for my molecule. After performing all the RMSD

[PyMOL] External file for writing with multiple data

2016-10-13 Thread Daniel Munoz Escudero
Hello! I'm trying to get multiple measures of angles and distances between some residues for 232 states of the same molecule in PyMOL . I'm using this command for that: f=open('NE_S_C.txt','w') var1=cmd.get_angle('39/NE2', '144/SG', '221/C', 1) f.write("%8.3f\n"%var1)

[PyMOL] RMSD calculations for a group of structures

2015-12-03 Thread Daniel Munoz Escudero
Hi! I have a group of structures (168 in total) and I want to align all of them to the first one in order to know the RMSD calculation. For that purpose I use the following: f=open('rmsd.txt','w') rms2=cmd.align('structure_0002 and name ca','structure_0001 and name ca') . . (NOTE: I got all of