VMD-L Mailing List

From: Diehl, Alex (NIH/NCI) [V] (alex.diehl_at_nih.gov)
Date: Tue Dec 07 2010 - 14:06:41 CST

Hi,
I am trying to install Interactive Essential Dynamics (http://mccammon.ucsd.edu/ied/) for VMD 1.8.7 on Ubuntu 8.04. I am using the 32-bit version of VMD 1.8.7, downloaded from the VMD website. I downloaded the python library on the VMD website (available at http://www.ks.uiuc.edu/Research/vmd/plugins/pythonlib/) that included python 2.2 because a coworker has IED successfully running with python 2.2. In the .vmdrc file, I set the PYTHONHOME variable to my path to lib_LINUX-rh9 (the name of the unzipped directory for the python library). When I execute VMD and issue the command "python," python 2.2 successfully starts without any error messages. The website for IED says to then issue the command "import vmdnumpy,Numeric." When I issue the command "import Numeric," I get no error messages, but when I issue the command "import vmdnumpy," I get this error message:

Traceback (most recent call last):
  File "<stdin>", line 1, in ?
ImportError: No module named vmdnumpy

In addition, the IED website says to issue the command "gopython" at the vmd> prompt, but when I do this, I get the error message:

invalid command name "gopython"

Finally, when I checked the help files within python 2.2 for a module called VMD, it gave me the following:

Could not find the Python module version of VMD, vmd.so.
Please check your PYTHONPATH and LD_LIBRARY_PATH environment variables.
problem in /home/diehlar/vmd/scripts/python/VMD.pyc - ImportError: No module named vmd

So from I can gather, python doesn't know where to find the module called VMD, which has something to do with the crucial file vmd.so and also the submodule vmdnumpy.
I looked around and found that it may have something to do with the environmental variables called PYTHONPATH and LD_LIBRARY_PATH, but I don't know what to set these variables to.
Please help!

Thanks,
Alex Diehl