[CP2K-user] [CP2K:20244] SCCS parameter

[Krack Matthias]

Dear K.AK.

You can set SCCS parameters alpha und gamma independently in CP2K. If you do not want to differentiate between alpha and gamma and just set the sum of the values then you can use any combination of alpha and gamma values giving the desired sum. The solvation free energy is invariant to this, but not its components cavitation and repulsion energy.

Best

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of K.AK <koshima02 at gmail.com>
Date: Sunday, 26 May 2024 at 05:47
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:20237] SCCS parameter
Dear cp2k experts,

I simulated the optimization of MOF structure with periodic condition boundary impletended SCCS implicit solvation model.

In SCCS model. the sum of  cavity energy and  repulsion energy are required to calculate the solvation free energy.

In many reports,  the sum of α and γ parameters is given.

But, in cp2k option, only alpha or gamma parameters can be set.

Tentatively, the sum of α and γ is introduced for the value of α, and gamma is calculated as zero. Please tell me how I should actually set the value of α and gamma.

Best regards,
K.AK.
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