Package ffx.potential.nonbonded.pme

Class ScaleParameters

java.lang.Object

ffx.potential.nonbonded.pme.ScaleParameters

public class ScaleParameters
extends Object

Scale factors and masking rules for electrostatics.

Field Summary

Fields

Modifier and Type	Field	Description
final double	d11scale	DIRECT-11-SCALE factor.
final double	d12scale	The DIRECT_12_SCALE factor is assumed to be 1.0.
final double	d13scale	The DIRECT_13_SCALE factor is assumed to be 1.0.
final double	d14scale	The DIRECT_14_SCALE factor is assumed to be 1.0.
final double	intra12Scale	An intra-12-scale factor other than 0.0 is not supported and will cause FFX to exit.
final double	intra13Scale	An intra-13-scale factor other than 0.0 is not supported and will cause FFX to exit.
final double	intra14Scale	Provides a multiplicative scale factor that is applied to polarization interactions between 1-4 connected atoms located in the same polarization group.
final double	intra15Scale	An intra-15-scale factor other than 1.0 is not supported and will cause FFX to exit.
final double	m12scale	The interaction energy between 1-2 multipoles is scaled by m12scale.
final double	m13scale	The interaction energy between 1-3 multipoles is scaled by m13scale.
final double	m14scale	The interaction energy between 1-4 multipoles is scaled by m14scale.
final double	m15scale	The interaction energy between 1-5 multipoles is scaled by m15scale.
final double	p12scale	The interaction energy between a permanent multipole and polarizable site that are 1-2 is scaled by p12scale.
final double	p13scale	The interaction energy between a permanent multipole and polarizable site that are 1-3 is scaled by p13scale.
final double	p14scale	The interaction energy between a permanent multipole and polarizable site that are 1-4 is scaled by p14scale.
final double	p15scale	The interaction energy between a permanent multipole and polarizable site that are 1-5 is scaled by p15scale.

Constructor Summary

Constructors

Constructor	Description
ScaleParameters(ForceField.ELEC_FORM elecForm, ForceField forceField)

Method Summary

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Details

m12scale

@FFXProperty(name="mpole-12-scale",propertyGroup=ElectrostaticsFunctionalForm,defaultValue="0.0",description="Provides a multiplicative scale factor that is applied to permanent atomic multipole\nelectrostatic interactions between 1-2 connected atoms, i.e., atoms that are directly bonded.\nThe default value of 0.0 is used, if the mpole-12-scale property is not given\nin either the parameter file or the property file.\n") @FFXProperty(name="chg-12-scale",propertyGroup=ElectrostaticsFunctionalForm,defaultValue="0.0",description="Provides a multiplicative scale factor that is applied to charge-charge electrostatic\ninteractions between 1-2 connected atoms, i.e., atoms that are directly bonded.\nThe default value of 0.0 is used, if the chg-12-scale keyword is not given\nin either the parameter file or the property file.\n")
public final double m12scale

The interaction energy between 1-2 multipoles is scaled by m12scale.

m13scale

@FFXProperty(name="mpole-13-scale",propertyGroup=ElectrostaticsFunctionalForm,defaultValue="0.0",description="Provides a multiplicative scale factor that is applied to permanent atomic multipole\nelectrostatic interactions between 1-3 connected atoms, i.e., atoms separated by two covalent bonds.\nThe default value of 0.0 is used, if the mpole-13-scale keyword is not given\nin either the parameter file or the property file.\n") @FFXProperty(name="chg-13-scale",propertyGroup=ElectrostaticsFunctionalForm,defaultValue="0.0",description="Provides a multiplicative scale factor that is applied to charge-charge electrostatic\ninteractions between 1-3 connected atoms, i.e., atoms separated by two covalent bonds.\nThe default value of 0.0 is used, if the chg-13-scale keyword is not given\nin either the parameter file or the property file.\n")
public final double m13scale

The interaction energy between 1-3 multipoles is scaled by m13scale.

m14scale

@FFXProperty(name="mpole-14-scale",propertyGroup=ElectrostaticsFunctionalForm,defaultValue="1.0",description="Provides a multiplicative scale factor that is applied to permanent atomic multipole\nelectrostatic interactions between 1-4 connected atoms, i.e., atoms separated by three covalent bonds.\nThe default value of 1.0 is used, if the mpole-14-scale keyword is not given\nin either the parameter file or the property file.\n") @FFXProperty(name="chg-14-scale",propertyGroup=ElectrostaticsFunctionalForm,defaultValue="1.0",description="Provides a multiplicative scale factor that is applied to charge-charge electrostatic\ninteractions between 1-4 connected atoms, i.e., atoms separated by three covalent bonds.\nThe default value of 1.0 is used, if the chg-14-scale keyword is not given\nin either the parameter file or the property file.\n")
public final double m14scale

The interaction energy between 1-4 multipoles is scaled by m14scale.

m15scale

@FFXProperty(name="mpole-15-scale",propertyGroup=ElectrostaticsFunctionalForm,defaultValue="1.0",description="Provides a multiplicative scale factor that is applied to permanent atomic multipole\nelectrostatic interactions between 1-5 connected atoms, i.e., atoms separated by four covalent bonds.\nThe default value of 1.0 is used, if the mpole-15-scale keyword is not given\nin either the parameter file or the property file.\n") @FFXProperty(name="chg-15-scale",propertyGroup=ElectrostaticsFunctionalForm,defaultValue="1.0",description="Provides a multiplicative scale factor that is applied to charge-charge electrostatic\ninteractions between 1-5 connected atoms, i.e., atoms separated by four covalent bonds.\nThe default value of 1.0 is used, if the chg-15-scale keyword is not given\nin either the parameter file or the property file.\n")
public final double m15scale

The interaction energy between 1-5 multipoles is scaled by m15scale.

d11scale

@FFXProperty(name="direct-11-scale",
             propertyGroup=ElectrostaticsFunctionalForm,
             defaultValue="0.0",
             description="Provides a multiplicative scale factor that is applied to the permanent (direct) field\ndue to atoms within a polarization group during an induced dipole calculation,\ni.e., atoms that are in the same polarization group as the atom being polarized.\nThe default value of 0.0 is used, if the direct-11-scale keyword is not given\nin either the parameter file or the property file.\n")
public final double d11scale

DIRECT-11-SCALE factor.

d12scale

@FFXProperty(name="direct-12-scale",
             propertyGroup=ElectrostaticsFunctionalForm,
             defaultValue="1.0",
             description="Provides a multiplicative scale factor that is applied to the permanent (direct) field\ndue to atoms in 1-2 polarization groups during an induced dipole calculation,\ni.e., atoms that are in polarization groups directly connected to the group containing the atom being polarized.\nThe default value of 0.0 is used, if the direct-12-scale keyword is not given\nin either the parameter file or the property file.\n")
public final double d12scale

The DIRECT_12_SCALE factor is assumed to be 1.0. If this assumption is violated by a keyword, FFX will exit.

d13scale

@FFXProperty(name="direct-13-scale",
             propertyGroup=ElectrostaticsFunctionalForm,
             defaultValue="1.0",
             description="Provides a multiplicative scale factor that is applied to the permanent (direct) field\ndue to atoms in 1-3 polarization groups during an induced dipole calculation,\ni.e., atoms that are in polarization groups separated by one group from the group containing the atom being polarized.\nThe default value of 0.0 is used, if the direct-13-scale keyword is not given\nin either the parameter file or the property file.\n")
public final double d13scale

The DIRECT_13_SCALE factor is assumed to be 1.0. If this assumption is violated by a keyword, FFX will exit.

d14scale

@FFXProperty(name="direct-14-scale",
             propertyGroup=ElectrostaticsFunctionalForm,
             defaultValue="1.0",
             description="Provides a multiplicative scale factor that is applied to the permanent (direct) field\ndue to atoms in 1-4 polarization groups during an induced dipole calculation,\ni.e., atoms that are in polarization groups separated by two groups from the group containing the atom being polarized.\nThe default value of 1.0 is used, if the direct-14-scale keyword is not given\nin either the parameter file or the property file.\n")
public final double d14scale

The DIRECT_14_SCALE factor is assumed to be 1.0. If this assumption is violated by a keyword, FFX will exit.

p12scale

@FFXProperty(name="polar-12-scale",
             propertyGroup=ElectrostaticsFunctionalForm,
             defaultValue="0.0",
             description="Provides a multiplicative scale factor that is applied to polarization interactions\nbetween 1-2 connected atoms located in different polarization groups.\nThe default value of 0.0 is used, if the polar-12-scale keyword is not given\nin either the parameter file or the property file.\n")
public final double p12scale

The interaction energy between a permanent multipole and polarizable site that are 1-2 is scaled by p12scale.

p13scale

@FFXProperty(name="polar-13-scale",
             propertyGroup=ElectrostaticsFunctionalForm,
             defaultValue="0.0",
             description="Provides a multiplicative scale factor that is applied to polarization interactions\nbetween 1-3 connected atoms located in different polarization groups.\nThe default value of 0.0 is used, if the polar-13-scale keyword is not given\nin either the parameter file or the property file.\n")
public final double p13scale

The interaction energy between a permanent multipole and polarizable site that are 1-3 is scaled by p13scale.

p14scale

@FFXProperty(name="polar-14-scale",
             propertyGroup=ElectrostaticsFunctionalForm,
             defaultValue="1.0",
             description="Provides a multiplicative scale factor that is applied to polarization interactions\nbetween 1-4 connected atoms located in different polarization groups.\nThe default value of 1.0 is used, if the polar-14-scale keyword is not given\nin either the parameter file or the property file.\n")
public final double p14scale

The interaction energy between a permanent multipole and polarizable site that are 1-4 is scaled by p14scale.

p15scale

@FFXProperty(name="polar-15-scale",
             propertyGroup=ElectrostaticsFunctionalForm,
             defaultValue="1.0",
             description="Provides a multiplicative scale factor that is applied to polarization interactions\nbetween 1-5 connected atoms located in different polarization groups.\nThe default value of 1.0 is used, if the polar-15-scale keyword is not given\nin either the parameter file or the property file.\n")
public final double p15scale

The interaction energy between a permanent multipole and polarizable site that are 1-5 is scaled by p15scale. Only 1.0 is supported.

intra12Scale

@FFXProperty(name="polar-12-intra",
             propertyGroup=ElectrostaticsFunctionalForm,
             defaultValue="0.0",
             description="Provides a multiplicative scale factor that is applied to polarization interactions\nbetween 1-2 connected atoms located in the same polarization group.\nThe default value of 0.0 is used, if the polar-12-intra keyword is not given\nin either the parameter file or the property file.\n")
public final double intra12Scale

An intra-12-scale factor other than 0.0 is not supported and will cause FFX to exit.

intra13Scale

@FFXProperty(name="polar-13-intra",
             propertyGroup=ElectrostaticsFunctionalForm,
             defaultValue="0.0",
             description="Provides a multiplicative scale factor that is applied to polarization interactions\nbetween 1-3 connected atoms located in the same polarization group.\nThe default value of 0.0 is used, if the polar-13-intra keyword is not given\nin either the parameter file or the property file.\n")
public final double intra13Scale

An intra-13-scale factor other than 0.0 is not supported and will cause FFX to exit.

intra14Scale

@FFXProperty(name="polar-14-intra",
             propertyGroup=ElectrostaticsFunctionalForm,
             defaultValue="0.5",
             description="Provides a multiplicative scale factor that is applied to polarization interactions\nbetween 1-4 connected atoms located in the same polarization group.\nThe default value of 0.5 is used, if the polar-14-intra keyword is not given\nin either the parameter file or the property file.\n")
public final double intra14Scale

Provides a multiplicative scale factor that is applied to polarization interactions between 1-4 connected atoms located in the same polarization group.

intra15Scale

@FFXProperty(name="polar-15-intra",
             propertyGroup=ElectrostaticsFunctionalForm,
             defaultValue="1.0",
             description="Provides a multiplicative scale factor that is applied to polarization interactions\nbetween 1-5 connected atoms located in the same polarization group.\nThe default value of 1.0 is used, if the polar-15-intra keyword is not given\nin either the parameter file or the property file.\n")
public final double intra15Scale

An intra-15-scale factor other than 1.0 is not supported and will cause FFX to exit.

Constructor Details

ScaleParameters

public ScaleParameters(ForceField.ELEC_FORM elecForm,
 ForceField forceField)