Package ffx.potential.constraint

@ParametersAreNonnullByDefault package ffx.potential.constraint
The constraint package implements holonomic constraint algorithms used during molecular dynamics and minimization, including CCMA, SETTLE, and SHAKE-style constraints (as well as charge constraints). Utilities are provided to apply constraints to positions and velocities within specified tolerances.
Since:
1.0
Author:
Michael J. Schnieders
  • Classes
    Class
    Description
    CcmaConstraint
     
    SettleConstraint
    SETTLE triatomic distance constraints, intended for rigid water models.
    ShakeChargeConstraint