Package ffx.algorithms.optimize.anneal

@ParametersAreNonnullByDefault package ffx.algorithms.optimize.anneal

The anneal package implements simulated annealing-based optimization, including an interface for annealing schedules and several concrete schedule implementations (linear, exponential, and flat-end) used to control temperature during optimization runs.

Since:

1.0

Author:

Michael J. Schnieders

Related Packages

Package	Description
ffx.algorithms.optimize	The Optimize package contains local and global optimization algorithms using pure Java and OpenMM code paths.
ffx.algorithms.optimize.manybody	The manybody package implements many-body rotamer optimization infrastructure, including distance matrices, an energy expansion (self, two-body, three-body, and four-body), Dead-end elimination criteria, Goldstein elimination criteria, and supporting data structures for efficient optimization.

Class	Description
AnnealingSchedule	Temperature schedule for simulated annealing
ExpAnnealSchedule	Exponential temperature schedule for simulated annealing
FlatEndAnnealSchedule	Composite annealing schedule with flat ends (i.e. spends extra time at the low and high temperatures).
LinearAnnealSchedule	Linear temperature schedule for simulated annealing
SimulatedAnnealing	Run NVT molecular dynamics at a series of temperatures to optimize a structure.
SimulatedAnnealing.Schedules	Represents non-composite AnnealingSchedules known (i.e. not FlatEndAnnealSchedule).