Trial Moves
A great variety of trial moves can be made
Basic selection of trial moves is dictated by choice of ensemble
- almost all MC is performed at constant T
no need to ensure trial holds energy fixed
- must ensure relevant elements of ensemble are sampled
all ensembles have molecule displacement, rotation; atom displacement
isobaric ensembles have trials that change the volume
grand-canonical ensembles have trials that insert/delete a molecule
Significant increase in efficiency of algorithm can be achieved by the introduction of clever trial moves
- reptation, crankshaft moves for polymers
- multi-molecule movements of associating molecules
- many more