[MMTK] solvation and saving to PDB file

Konrad Hinsen research at khinsen.fastmail.net
Mon Feb 28 11:14:29 UTC 2011


On 22 Feb, 2011, at 11:51 , prabhakar g wrote:

> Below are the versions of the packages am using.
> 
> Python version:2.6
> numpy-1.4.1
> netcdf-4.0.1
> Numeric-23.8.2
> ScientificPython-2.8.
> MMTK-2.7.0.

I see you have both the old Numeric and its successor NumPy. Which one do you use for MMTK? (It's the one that ScientificPython is configured for.) If you use Numeric, please switch to NumPy, as Numeric has some serious issues and no one will fix them any more.

Also, what kind of machine are you using?

Konrad.
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Konrad Hinsen
Centre de Biophysique Moléculaire, CNRS Orléans
Synchrotron Soleil - Division Expériences
Saint Aubin - BP 48
91192 Gif sur Yvette Cedex, France
Tel. +33-1 69 35 97 15
E-Mail: research AT khinsen DOT fastmail DOT net
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