> Summing up all that I could learn from the literature,I guess that the system
> should be first energy minimized with protein-complex restrain (SHAKE on H
> atoms and PME). For membrane I found indications of ca. 30 kcal/molxA^2. No
> idea how that could be applied to my protein-complex.
I just want to mention that it is generally a bad idea to use SHAKE
for minimizations, since it can lead to unpredictable results.
Gustavo.
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Received on Sun Dec 02 2007 - 06:07:12 PST
