[PyMOL] creating objects

2007-11-06 Thread Antonio Morreale
Hello pymol-users, I would like to know if there is any way to create an unique object containing different distances. I have some distances and I want to group them in only one object. Using the command "create" always give me an error on the selection. I have no problem doing the same wi

Re: [PyMOL] file format for homebrew MD software

2007-11-06 Thread DeLano Scientific
Paride, cmd.pseudoatom is only for creating atoms, not adding coordinates. What you're doing is creating a separate atom for each molecular state, which means N-atoms x M-states = a huge inefficiency!. Look at what particle01.py is doing in terms of merely updating existing coordinates using alt

Re: [PyMOL] file format for homebrew MD software

2007-11-06 Thread Paride Legovini
Paride Legovini wrote: > for file in file_list: > counter = counter + 1 > f = open(file, "r") > for line in f: > position = line.split() > cmd.pseudoatom("polymer", pos=position) > f.close() Wrong. This is the real (not working) pseudoa

Re: [PyMOL] file format for homebrew MD software

2007-11-06 Thread Paride Legovini
DeLano Scientific wrote: > One option is to simply create and modify coordinates real-time using > Python. See example particle01.py I'm trying the code I'm pasting at the end of this email, but I have a strange problem with pseudoatom: it is EXTREMELY slow, and I mean that is takes AGES to read