Uses of Class
ffx.algorithms.dynamics.integrators.Integrator
Package
Description
The Integrators package implements integrators for molecular dynamics simulations.
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Uses of Integrator in ffx.algorithms.dynamics.integrators
Modifier and TypeClassDescriptionclass
Integrate Newton's equations of motion using a Beeman multistep recursion formula; the actual coefficients are Brooks' "Better Beeman" values.class
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.class
Stochastic dynamics time step via a velocity Verlet integration algorithm.class
Integrate Newton's equations of motion using a Velocity Verlet multistep recursion formula.