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

Bin Gu gubit at 163.com
Wed Jan 11 09:22:18 CET 2006


Hello:
I am using the windows version of MMTk.
When I try the example MolecularDynamics/solvation.py, I find that the line:
**********************************
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.
Hope someone can tell me how to set the function "
protein.normalizeConfiguration()" rightly.
Any clues as to how to rectify this problem would be greatly appreciated.

Bin Gu
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