[CP2K-user] [CP2K:20237] SCCS parameter

K.AK koshima02 at gmail.com
Sun May 26 03:47:47 UTC 2024


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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