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Electrostatics Functional Form

chg-12-scale

Details
  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.

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.