Package ffx.algorithms.dynamics.integrators
@ParametersAreNonnullByDefault
package ffx.algorithms.dynamics.integrators
The Integrators package implements integrators for molecular dynamics simulations.
- Since:
- 1.0
-
ClassDescriptionIntegrate Newton's equations of motion using a Beeman multistep recursion formula; the actual coefficients are Brooks' "Better Beeman" values.The Integrator class is responsible for propagation of degrees of freedom through time.An enumeration of available integrators.The Rattle classes implements the RATTLE distance constraint method.Respa performs multiple time step molecular dynamics using the reversible reference system propagation algorithm (r-RESPA) via a Verlet core with the potential split into fast- and slow-evolving portions.Stochastic dynamics time step via a velocity Verlet integration algorithm.Integrate Newton's equations of motion using a Velocity Verlet multistep recursion formula.