[gmx-developers] Re: New implementations of Parrinello-Rahman

[Anton Feenstra]

Michel Cuendet wrote:
[...]
> A more philosophical question : What is really the compressibility of a 
> protein ? It might as well be very low. In this case, one would have to 
> consider rescaling the waters with respect to the surface of the 
> protein, and not to the middle of the box. But this is SF...

That may well be more or less accessible experimentally, e.g. from the 
compressibility of protein crystals. Then again, it may differ greatly 
between classes of proteins (e.g., structural vs. motor proteins, or 
enzymes with large functional motions). And, I have no idea if anyone 
has ever been measuring this...


-- 
Groetjes,

Anton

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|  _   _  ___,| K. Anton Feenstra                                     |
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