Type: Double Default: 0.0 Definition: Provides a multiplicative scale factor that is applied to charge-charge electrostatic interactions between 1-2 connected atoms, i.e., atoms that are directly bonded. The default value of 0.0 is used, if the chg-12-scale keyword is not given in either the parameter file or the property file.
Electrostatics Functional Form
chg-12-scale
Details
chg-13-scale
Details
Type: Double Default: 0.0 Definition: Provides a multiplicative scale factor that is applied to charge-charge electrostatic interactions between 1-3 connected atoms, i.e., atoms separated by two covalent bonds. The default value of 0.0 is used, if the chg-13-scale keyword is not given in either the parameter file or the property file.
chg-14-scale
Details
Type: Double Default: 1.0 Definition: Provides a multiplicative scale factor that is applied to charge-charge electrostatic interactions between 1-4 connected atoms, i.e., atoms separated by three covalent bonds. The default value of 1.0 is used, if the chg-14-scale keyword is not given in either the parameter file or the property file.
chg-15-scale
Details
Type: Double Default: 1.0 Definition: Provides a multiplicative scale factor that is applied to charge-charge electrostatic interactions between 1-5 connected atoms, i.e., atoms separated by four covalent bonds. The default value of 1.0 is used, if the chg-15-scale keyword is not given in either the parameter file or the property file.
direct-11-scale
Details
Type: Double Default: 0.0 Definition: Provides a multiplicative scale factor that is applied to the permanent (direct) field due to atoms within a polarization group during an induced dipole calculation, i.e., atoms that are in the same polarization group as the atom being polarized. The default value of 0.0 is used, if the direct-11-scale keyword is not given in either the parameter file or the property file.
direct-12-scale
Details
Type: Double Default: 1.0 Definition: Provides a multiplicative scale factor that is applied to the permanent (direct) field due to atoms in 1-2 polarization groups during an induced dipole calculation, i.e., atoms that are in polarization groups directly connected to the group containing the atom being polarized. The default value of 0.0 is used, if the direct-12-scale keyword is not given in either the parameter file or the property file.
direct-13-scale
Details
Type: Double Default: 1.0 Definition: Provides a multiplicative scale factor that is applied to the permanent (direct) field due to atoms in 1-3 polarization groups during an induced dipole calculation, i.e., atoms that are in polarization groups separated by one group from the group containing the atom being polarized. The default value of 0.0 is used, if the direct-13-scale keyword is not given in either the parameter file or the property file.
direct-14-scale
Details
Type: Double Default: 1.0 Definition: Provides a multiplicative scale factor that is applied to the permanent (direct) field due to atoms in 1-4 polarization groups during an induced dipole calculation, i.e., atoms that are in polarization groups separated by two groups from the group containing the atom being polarized. The default value of 1.0 is used, if the direct-14-scale keyword is not given in either the parameter file or the property file.
mpole-12-scale
Details
Type: Double Default: 0.0 Definition: Provides a multiplicative scale factor that is applied to permanent atomic multipole electrostatic interactions between 1-2 connected atoms, i.e., atoms that are directly bonded. The default value of 0.0 is used, if the mpole-12-scale property is not given in either the parameter file or the property file.
mpole-13-scale
Details
Type: Double Default: 0.0 Definition: Provides a multiplicative scale factor that is applied to permanent atomic multipole electrostatic interactions between 1-3 connected atoms, i.e., atoms separated by two covalent bonds. The default value of 0.0 is used, if the mpole-13-scale keyword is not given in either the parameter file or the property file.
mpole-14-scale
Details
Type: Double Default: 1.0 Definition: Provides a multiplicative scale factor that is applied to permanent atomic multipole electrostatic interactions between 1-4 connected atoms, i.e., atoms separated by three covalent bonds. The default value of 1.0 is used, if the mpole-14-scale keyword is not given in either the parameter file or the property file.
mpole-15-scale
Details
Type: Double Default: 1.0 Definition: Provides a multiplicative scale factor that is applied to permanent atomic multipole electrostatic interactions between 1-5 connected atoms, i.e., atoms separated by four covalent bonds. The default value of 1.0 is used, if the mpole-15-scale keyword is not given in either the parameter file or the property file.
polar-12-intra
Details
Type: Double Default: 0.0 Definition: Provides a multiplicative scale factor that is applied to polarization interactions between 1-2 connected atoms located in the same polarization group. The default value of 0.0 is used, if the polar-12-intra keyword is not given in either the parameter file or the property file.
polar-12-scale
Details
Type: Double Default: 0.0 Definition: Provides a multiplicative scale factor that is applied to polarization interactions between 1-2 connected atoms located in different polarization groups. The default value of 0.0 is used, if the polar-12-scale keyword is not given in either the parameter file or the property file.
polar-13-intra
Details
Type: Double Default: 0.0 Definition: Provides a multiplicative scale factor that is applied to polarization interactions between 1-3 connected atoms located in the same polarization group. The default value of 0.0 is used, if the polar-13-intra keyword is not given in either the parameter file or the property file.
polar-13-scale
Details
Type: Double Default: 0.0 Definition: Provides a multiplicative scale factor that is applied to polarization interactions between 1-3 connected atoms located in different polarization groups. The default value of 0.0 is used, if the polar-13-scale keyword is not given in either the parameter file or the property file.
polar-14-intra
Details
Type: Double Default: 0.5 Definition: Provides a multiplicative scale factor that is applied to polarization interactions between 1-4 connected atoms located in the same polarization group. The default value of 0.5 is used, if the polar-14-intra keyword is not given in either the parameter file or the property file.
polar-14-scale
Details
Type: Double Default: 1.0 Definition: Provides a multiplicative scale factor that is applied to polarization interactions between 1-4 connected atoms located in different polarization groups. The default value of 1.0 is used, if the polar-14-scale keyword is not given in either the parameter file or the property file.
polar-15-intra
Details
Type: Double Default: 1.0 Definition: Provides a multiplicative scale factor that is applied to polarization interactions between 1-5 connected atoms located in the same polarization group. The default value of 1.0 is used, if the polar-15-intra keyword is not given in either the parameter file or the property file.
polar-15-scale
Details
Type: Double Default: 1.0 Definition: Provides a multiplicative scale factor that is applied to polarization interactions between 1-5 connected atoms located in different polarization groups. The default value of 1.0 is used, if the polar-15-scale keyword is not given in either the parameter file or the property file.
polar-eps
Details
Type: Double Default: 1.0e-6 Definition: Sets the convergence criterion applied during computation of self-consistent induced dipoles. The calculation is deemed to have converged when the rms change in Debyes in the induced dipole at all polarizable sites is less than the value specified with this property. The default value in the absence of the keyword is 1.0e-6 Debyes.
polar-sor
Details
Type: Double Default: 0.7 Definition: The induced dipole successive over-relaxation convergence acceleration factor.
polarization
Details
Type: String Default: mutual Definition: [DIRECT / MUTUAL / NONE] Selects between the use of direct and mutual dipole polarization for force fields that incorporate the polarization term. The direct modifier avoids an iterative calculation by using only the permanent electric field in computation of induced dipoles. The mutual option, which is the default in the absence of the polarization property, iterates the induced dipoles to self-consistency. The none option turns off polarization and takes precedence over the polarizeterm property.