[gmx-users] volume of active site

[Anton Feenstra]

Nuno R. L. Ferreira wrote:

> How about counting the number of solvent molecules inside the active site?
> Then, you will have an idea of the volume.

But you'll have to draw a boundary somewhere to separate cavity water 
from the bulk water. In addition, there can be water inside very small 
'nooks and crannies' around the active site. This can make counting, 
although it sounds simple, rather difficult in practice.


-- 
Groetjes,

Anton

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|  _   _  ___,| K. Anton Feenstra                                     |
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