Uses of Interface
ffx.numerics.Constraint
Package
Description
The Integrators package implements integrators for molecular dynamics simulations.
The Thermostats package implements thermostats for molecular dynamics simulations.
The Numerics package has support for atomic double arrays, FFTs (1D and 3D), numerical
integration (1D), complex numbers, vector operations, multipole tensors, multi-dimensional
optimization, special functions, splines and switching functions.
The Potential package implements molecular mechanics force fields with shared memory Parallel
Java and via OpenMM.
The Bonded package implements bonded molecular mechanics terms such as bonds, angles, torsions,
etc.
The Extended package is progress toward support for constant pH molecular dynamics using extended
system variables (i.e.
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Uses of Constraint in ffx.algorithms.dynamics.integrators
Modifier and TypeFieldDescriptionprotected List
<Constraint> Integrator.constraints
Any geometric constraints to apply during integration.Modifier and TypeMethodDescriptionIntegrator.getConstraints()
Returns a copy of the list of Constraints.Modifier and TypeMethodDescriptionvoid
Integrator.addConstraints
(List<Constraint> addedConstraints) Adds a set of Constraints that this Integrator must respect. -
Uses of Constraint in ffx.algorithms.dynamics.thermostats
Modifier and TypeFieldDescriptionprotected List
<Constraint> Thermostat.constraints
Any geometric constraints to apply during integration.ModifierConstructorDescriptionAdiabatic
(SystemState state, Potential.VARIABLE_TYPE[] type, List<Constraint> constraints) Berendsen
(SystemState state, Potential.VARIABLE_TYPE[] type, double targetTemperature, double tau, List<Constraint> constraints) Bussi
(SystemState state, Potential.VARIABLE_TYPE[] type, double targetTemperature, double tau, List<Constraint> constraints) Thermostat
(SystemState state, Potential.VARIABLE_TYPE[] type, double targetTemperature, List<Constraint> constraints) -
Uses of Constraint in ffx.numerics
Modifier and TypeMethodDescriptiondefault List
<Constraint> Potential.getConstraints()
Returns the list of Constraints associated with this Potential. -
Uses of Constraint in ffx.potential
Modifier and TypeMethodDescriptionForceFieldEnergy.getConstraints()
Returns a copy of the list of constraints this ForceFieldEnergy has. -
Uses of Constraint in ffx.potential.bonded
Modifier and TypeMethodDescriptionvoid
Angle.setConstraint
(Constraint c) void
BondedTerm.setConstraint
(Constraint c) Sets the Constraint on this bond (clearing it if null). -
Uses of Constraint in ffx.potential.constraint
Modifier and TypeClassDescriptionclass
class
SETTLE triatomic distance constraints, intended for rigid water models.class
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Uses of Constraint in ffx.potential.extended