On Wed, Apr 27, 2011, tommaso.casalini.mail.polimi.it wrote:
>
> I would like to ask you if it is meaningful to run a MD simulation in
> implicit water, with the purpose to compute a self diffusion
> coefficient of a certain solute.
>
> I don't think so, because implicit solvent models can not reproduce
> solvent viscosity (as far as I know) and because there are not
> periodic boundary conditions when using Igb.
The above is correct...dac
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Received on Wed Apr 27 2011 - 05:30:07 PDT
