VMD-L Mailing List

From: Hannes Loeffler (Hannes.Loeffler_at_stfc.ac.uk)
Date: Wed Oct 13 2010 - 09:24:33 CDT

On Wed, 13 Oct 2010 15:33:00 +0200 (CEST)
"Birgitte Maria Elisabeth Brydsoe" <bbrydsoe_at_hpc2n.umu.se> wrote:

> I am trying to get IED 2.02 to run under VMD, but have some problems.
> I previously tried the binary version of VMD, but could not get it to
> work. I have now built VMD 1.8.7 from source, but I still cannot run
> IED.

The problem is that IED has been written using the old Python
library Numeric. VMD up to version 1.8.6 used to support an
interface to Numeric but since then has switched to the newer
numpy library. What worked for me is to overwrite src/py_numeric.C
with the older 1.8.6 version. (Obviously that would break Python
scripts that require numpy but I am not aware of any. In any case you
may want to compile two versions).

The cleanest way would be, of course, to rewrite IED to use numpy.
(There is a script in the numpy distribution which claims to do the
conversion automatically but it didn't work for me.)