SymmetricVerletIntegrator

class openxps.integrators.SymmetricVerletIntegrator(stepSize)

A symmetric velocity Verlet integrator.

Parameters:

stepSize (Quantity) – The step size with which to integrate the system.

Example

>>> import openxps as xps
>>> from openmm import unit
>>> integrator = xps.integrators.SymmetricVerletIntegrator(1 * unit.femtosecond)
>>> integrator
Per-dof variables:
  x1
Computation steps:
   0: allow forces to update the context state
   1: v <- v + 0.5*dt*f/m
   2: x <- x + dt*v
   3: x1 <- x
   4: constrain positions
   5: v <- v + (x-x1)/dt + 0.5*dt*f/m
   6: constrain velocities