OpenMM
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Class List
Here are the classes, structs, unions and interfaces with brief descriptions:
[detail level 12]
oNOpenMMThis file provides a variety of macros useful in test cases
|oCAndersenThermostatThis class uses the Andersen method to maintain constant temperature
|oCBrownianIntegratorThis is an Integrator which simulates a System using Brownian dynamics
|oCCMAPTorsionForceThis class implements an interaction between pairs of dihedral angles
|oCCMMotionRemoverThis class prevents the center of mass of a System from drifting
|oCContextA Context stores the complete state of a simulation
|oCCustomAngleForceThis class implements interactions between sets of three particles that depend on the angle between them
|oCCustomBondForceThis class implements bonded interactions between pairs of particles
|oCCustomCompoundBondForceThis class supports a wide variety of bonded interactions
|oCCustomExternalForceThis class implements an "external" force on particles
|oCCustomGBForceThis class implements complex, multiple stage nonbonded interactions between particles
|oCCustomHbondForceThis class supports a wide variety of energy functions used to represent hydrogen bonding
|oCCustomIntegratorThis is an Integrator that can be used to implemented arbitrary, user defined integration algorithms
|oCCustomNonbondedForceThis class implements nonbonded interactions between particles
|oCCustomTorsionForceThis class implements interactions between sets of four particles that depend on the torsion angle between them
|oCForceForce objects apply forces to the particles in a System, or alter their behavior in other ways
|oCGBSAOBCForceThis class implements an implicit solvation force using the GBSA-OBC model
|oCGBVIForceThis class implements an implicit solvation force using the GB/VI model
|oCHarmonicAngleForceThis class implements an interaction between groups of three particles that varies harmonically with the angle between them
|oCHarmonicBondForceThis class implements an interaction between pairs of particles that varies harmonically with the distance between them
|oCIntegratorAn Integrator defines a method for simulating a System by integrating the equations of motion
|oCAndersenThermostatImplThis is the internal implementation of AndersenThermostat
|oCCMAPTorsionForceImplThis is the internal implementation of CMAPTorsionForce
|oCCMMotionRemoverImplThis is the internal implementation of CMMotionRemover
|oCContextImplThis is the internal implementation of a Context
|oCCustomAngleForceImplThis is the internal implementation of CustomAngleForce
|oCCustomBondForceImplThis is the internal implementation of CustomBondForce
|oCCustomCompoundBondForceImplThis is the internal implementation of CustomCompoundBondForce
|oCCustomExternalForceImplThis is the internal implementation of CustomExternalForce
|oCCustomGBForceImplThis is the internal implementation of CustomGBForce
|oCCustomHbondForceImplThis is the internal implementation of CustomHbondForce
|oCCustomNonbondedForceImplThis is the internal implementation of CustomNonbondedForce
|oCCustomTorsionForceImplThis is the internal implementation of CustomTorsionForce
|oCForceImplA ForceImpl provides the internal implementation of a Force
|oCGBSAOBCForceImplThis is the internal implementation of GBSAOBCForce
|oCGBVIForceImplThis is the internal implementation of GBVIForce
|oCHarmonicAngleForceImplThis is the internal implementation of HarmonicAngleForce
|oCHarmonicBondForceImplThis is the internal implementation of HarmonicBondForce
|oCMonteCarloAnisotropicBarostatImplThis is the internal implementation of MonteCarloAnisotropicBarostat
|oCMonteCarloBarostatImplThis is the internal implementation of MonteCarloBarostat
|oCNonbondedForceImplThis is the internal implementation of NonbondedForce
|oCPeriodicTorsionForceImplThis is the internal implementation of PeriodicTorsionForce
|oCRBTorsionForceImplThis is the internal implementation of RBTorsionForce
|oCSplineFitterSplineFitter provides routines for performing cubic spline interpolation
|oCThreadPoolA ThreadPool creates a set of worker threads that can be used to execute tasks in parallel
|oCLangevinIntegratorThis is an Integrator which simulates a System using Langevin dynamics
|oCLocalEnergyMinimizerGiven a Context, this class searches for a new set of particle positions that represent a local minimum of the potential energy
|oCMonteCarloAnisotropicBarostatThis class uses a Monte Carlo algorithm to adjust the size of the periodic box, simulating the effect of constant pressure
|oCMonteCarloBarostatThis class uses a Monte Carlo algorithm to adjust the size of the periodic box, simulating the effect of constant pressure
|oCNonbondedForceThis class implements nonbonded interactions between particles, including a Coulomb force to represent electrostatics and a Lennard-Jones force to represent van der Waals interactions
|oCOpenMMExceptionThis class is used for all exceptions thrown by OpenMM
|oCPeriodicTorsionForceThis class implements an interaction between groups of four particles that varies periodically with the torsion angle between them
|oCRBTorsionForceThis class implements an interaction between groups of four particles that varies with the torsion angle between them according to the Ryckaert-Bellemans potential
|oCStateA State object records a snapshot of the current state of a simulation at a point in time
|oCSystemThis class represents a molecular system
|oCVariableLangevinIntegratorThis is an error contolled, variable time step Integrator that simulates a System using Langevin dynamics
|oCVariableVerletIntegratorThis is an error contolled, variable time step Integrator that simulates a System using the leap-frog Verlet algorithm
|oCVec3This class represents a three component vector
|oCVerletIntegratorThis is an Integrator which simulates a System using the leap-frog Verlet algorithm
|oCVirtualSiteA VirtualSite describes the rules for computing a particle's position based on other particles
|oCTwoParticleAverageSiteThis is a VirtualSite that computes the particle location as a weighted average of two other particle's locations
|oCThreeParticleAverageSiteThis is a VirtualSite that computes the particle location as a weighted average of three other particle's locations
|oCOutOfPlaneSiteThis is a VirtualSite that computes the particle location based on three other particles' locations
|oCKernelA Kernel encapsulates a particular implementation of a calculation that can be performed on the data in a Context
|oCKernelFactoryA KernelFactory is an object that can create KernelImpls
|oCKernelImplA KernelImpl defines the internal implementation of a Kernel object
|oCPlatformA Platform defines an implementation of all the kernels needed to perform some calculation
|oCXmlSerializerXmlSerializer is used for serializing objects as XML, and for reconstructing them again
|oCDrudeForceThis class implements forces that are specific to Drude oscillators
|oCDrudeLangevinIntegratorThis Integrator simulates systems that include Drude particles
|oCDrudeSCFIntegratorThis is a leap-frog Verlet Integrator that simulates systems with Drude particles
|oCDrudeForceImplThis is the internal implementation of DrudeForce
|oCRPMDIntegratorThis is an Integrator which simulates a System using ring polymer molecular dynamics (RPMD)
|oCAmoebaAngleForceThis class implements an interaction between triplets of particles that varies with the angle between them
|oCAmoebaBondForceThis class implements an interaction between pairs of particles that varies with the distance between them
|oCAmoebaGeneralizedKirkwoodForceThis class implements an implicit solvation force using the generalized Kirkwood/Grycuk model
|oCAmoebaInPlaneAngleForceThis class implements an interaction at trigonal centers corresponding to the projected in-plane angle bend energy between four particles
|oCAmoebaMultipoleForceThis class implements the Amoeba multipole interaction
|oCAmoebaOutOfPlaneBendForceThis class implements the Amoeba out-of-plane bend interaction
|oCAmoebaPiTorsionForceThis class implements the Amoeba pi-torsion interaction
|oCAmoebaStretchBendForceThis class implements the Amoeba stretch-bend interaction
|oCAmoebaTorsionTorsionForceThis class implements the Amoeba torsion-torsion interaction
|oCAmoebaVdwForceThis class implements a buffered 14-7 potential used to model van der Waals forces
|oCAmoebaWcaDispersionForceThis class implements a nonbonded interaction between pairs of particles typically used along with AmoebaGeneralizedKirkwoodForce as part of an implicit solvent model
|oCAmoebaAngleForceImplThis is the internal implementation of AmoebaAngleForce
|oCAmoebaBondForceImplThis is the internal implementation of AmoebaBondForce
|oCAmoebaGeneralizedKirkwoodForceImplThis is the internal implementation of AmoebaGeneralizedKirkwoodForce
|oCAmoebaInPlaneAngleForceImplThis is the internal implementation of AmoebaInPlaneAngleForce
|oCAmoebaMultipoleForceImplThis is the internal implementation of AmoebaMultipoleForce
|oCAmoebaOutOfPlaneBendForceImplThis is the internal implementation of AmoebaOutOfPlaneBendForce
|oCAmoebaPiTorsionForceImplThis is the internal implementation of AmoebaPiTorsionForce
|oCAmoebaStretchBendForceImplThis is the internal implementation of AmoebaStretchBendForce
|oCAmoebaTorsionTorsionForceImplThis is the internal implementation of AmoebaTorsionTorsionForce
|oCAmoebaVdwForceImplThis is the internal implementation of AmoebaVdwForce
|\CAmoebaWcaDispersionForceImplThis is the internal implementation of AmoebaWcaDispersionForce
oCfvec4A four element vector of floats
oCfvec8An eight element vector of floats
oCivec4A four element vector of ints
\Civec8An eight element vector of ints