Package ffx.algorithms
@ParametersAreNonnullByDefault
package ffx.algorithms
The Algorithms package has support for local and global optimization, molecular dynamics
simulations, and calculation of free energy differences.
- Since:
- 1.0
-
ClassDescriptionAlgorithmFunctions, on top of the core functionality of PotentialsFunctions, describes additional functionality such as molecular dynamics and L-BFGS local optimization.The AlgorithmListener will be notified at regular intervals during an algorithm.AlgorithmUtils, on top of the core functionality of PotentialsUtils, implements additional functionality such as molecular dynamics and L-BFGS local optimization.Algorithms that can be gracefully terminated early should implement this interface.