[MMTK] Help: How to reset "normalizeconfiguration()" in the example "MolecularDynamics/solvation.py"

khinsen@cea.fr khinsen at cea.fr
Wed Jan 11 17:45:57 CET 2006


On Jan 11, 2006, at 9:22, Bin Gu wrote:

> **********************************
>
> protein.normalizeConfiguration()
>
> **********************************
>
> does not work soundly: the program can not run properly with it,  
> while without it the protein molecule will lies out of the water  
> box center.

What exactly happens when that line is reached? A crash? A wrong result?

Which version of Numeric are you using? Some 24.x releases have a bug  
that would affect the normalization operation.

Konrad.
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