Toy Engine

The toy engine in OPS is a simple engine written in Python that is primarily designed to be used on simple 2D toy models.

Main objects

ToySnapshot([velocities, coordinates, engine])

Simulation snapshot.

Snapshot

alias of openpathsampling.engines.toy.snapshot.ToySnapshot

ToyEngine(options, topology)

Engine for toy models.

Engine

alias of openpathsampling.engines.toy.engine.ToyEngine

Topology

alias of openpathsampling.engines.toy.topology.ToyTopology

Additional snapshot features

features.instantaneous_temperature

Integrators

integrators.ToyIntegrator()

Abstract base class for toy engine integrators.

LeapfrogVerletIntegrator(dt)

Leapfrog Verlet integrator

LangevinBAOABIntegrator(dt, temperature, gamma)

Langevin integrator for simple toy models

Potential energy surface (PES) tools

PES()

Abstract base class for toy potential energy surfaces.

PES_Sub(pes1, pes2)

Difference of two potential energy surfaces; pes1 - pes2

PES_Add(pes1, pes2)

Sum of two potential energy surfaces; pes1 + pes 2

HarmonicOscillator(A, omega, x0)

Simple harmonic oscillator.

Gaussian(A, alpha, x0)

Gaussian given by: \(A*exp(-\sum_i alpha[i]*(x[i]-x0[i])^2)\)

OuterWalls(sigma, x0)

Creates an x**6 barrier around the system.

LinearSlope(m, c)

Linear potential energy surface.