On May 6, 2012, at 12:15 PM, "Marek Maly" <marek.maly.ujep.cz> wrote:
>
> So if I understood well if one uses simple linear mixing without softcore
> potential in case of electrostatic
> decoupling, all el. interactions of the ligand with it's surrounding BUT
> ALSO THE INTERNAL ONES (between atoms of the ligand)
> are gradually turned off so if one would like to obtain full solvation
> energy he must add additional step to compute energy
> associated with reappearing of the internal electrostatic interactions of
> the ligand in vacuum.
>
> On the other hand if one uses softcore potential for this step, the
> internal electrostatic interactions of the ligand
> are unchanged during the decoupling process (similarily like in vdw case)
> so there is no need to do vacuum step.
>
> Am I right or I did not understand it properly ?
You are correct.....dac
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Received on Sun May 06 2012 - 14:30:02 PDT
