From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Tue Apr 27 2010 - 08:38:32 CDT

On Tue, 2010-04-27 at 13:52 +0200, Burkhard Heil wrote:
> Hi,

> what am I doing wrong when trying to run python scripts within VMD?

the only error is probably to use a mac. ;-)

> Where does gopython work? Hope its not a too stupid questions since I
> didn't find any answers to that yet. Thanks!

you probably have a vmd binary that was compiled
without python support. you can easily find out
by typing the command 'vmdinfo options' into the
vmd console window. you will get a response similar
to this:
LINUXAMD64 OPENGL FLTK TK ACTC CUDA IMD XINERAMA XINPUT LIBTACHYON VRPN
WIIMD CONTRIB TCL PYTHON PTHREADS NUMPY TKCON

if it doesn't contain PYTHON, you have no gopython
command in your VMD distribution.

python support in VMD has become a bit of a sad story
over the last years for a number of reasons:
a) due to the way how python works and interacts with
external packages, it is impossible to have python support
included that uses a local python installation (and
all the packages within). this and some other issues
require to have vmd use its own python installation, which
- due to its size - needs to be downloaded separately.
b) so far nobody has really stepped up to take care of
the python interface within VMD to finalize the missing
pieces and keep it in sync with the tcl command interface.
c) there seems to be a strange (to me) reluctance of
people that write python scripts for vmd to share them
with the rest of the vmd users, which means there is
little reusable (script) software. which in turn makes
it less attractive to work on python support when one
could in turn implement some new and useful feature.

cheers,
    axel.

>
> Burkhard
>
>

-- 
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com
http://sites.google.com/site/akohlmey/
Institute for Computational Molecular Science
Temple University, Philadelphia PA, USA.