Solvent Block in Pele++ control file

Location

The Solvent block must be defined inside the initialization block as shown in the following example:

{
    ...

    "Initialization":
    {
        ...

        "Solvent":
        {
            "solventType": "SGBNP",
            "useDebyeLength": true,
            "ionicStrength": 0.15
        }
    },
    ...
}

Options and parameters

solventType

Uses: It sets the solvent type to be used throughout the whole simulation.

Possible options:

• “VACUUM”: Vacuum.

• “VDGBNP”: Variable-Dielectric Generalized Born + Non-Polar model.

• “SGBNP”: Surface Generalized Born + Non-Polar.

• “OBC”: OBC + ACE Non-Polar model.

Default value: “SGBNP”, unless the “Solvent” block is not defined, in which case the “VACUUM” solvent is used.

useDebyeLength

Uses: Permits the use of ionic strength. This parameter only makes sense for non-vacuum solvent types. For vacuum, the value of this parameter is ignored.

Default value: true

Plop info: No direct correspondence, if ‘energy_params%kappa’ > 0.001 it is set to True.

ionicStrength

Use: If useDebyeLength is true, the ionic strenght to be used

Default value: 0.15

Plop info:

• Plop control file name: ‘ionic’

• Plop parameter name: ‘energy_params%ionic_strength’

• Plop default value: 0