Monte Carlo
Monte Carlo randomly samples the system using trials which may be accepted or rejected according to the acceptance criteria.
MonteCarlo contains System, acceptance Criteria, Trials and, finally, the usually infrequent Analyze and Modify between Trials.
System contains Configurations and Potentials.
Configurations contain Particles and the Domain.
The interaction Potentials contain Models and VisitModels.
The acceptance Criteria may be either Metropolis or FlatHistogram.
A Trial contains the following objects.
Why even have molecular simulations in the first place? Inspired by the second figure in Allen and Tildesley:
Tutorial
FEASST plugin dependencies
API
- Acceptance
- TrialCompute
- TrialComputeTranslate
- TrialComputeVolume
- TrialComputeRemove
- TrialComputeAdd
- TrialStage
- MonteCarlo
- Stepper
- Analyze
- AnalyzeFactory
- Modify
- ModifyFactory
- Action
- Remove
- RemoveModify
- RefPotential
- RemoveAnalyze
- WriteCheckpoint
- TrialComputeMove
- TrialSelect
- TrialSelectBond
- TrialSelectAngle
- TrialSelectDihedral
- TrialSelectAll
- RemoveTrial
- Perturb
- PerturbRemove
- TrialSelectParticle
- WriteModelParams
- Tunable
- PerturbMove
- Run
- PerturbVolume
- Constraint
- ConstrainNumParticles
- ConstrainVolumeByCutoff
- Trial
- TrialMove
- TrialRotate
- TrialAdd
- TrialRemove
- TrialTranslate
- TrialFactory
- TrialTransfer
- TrialVolume
- Criteria
- AlwaysReject
- Metropolis
- PerturbTranslate
- PerturbDistance
- PerturbDistanceAngle
- PerturbDihedral
- PerturbRotate
- PerturbAnywhere
- PerturbAdd
- Rosenbluth