system

OpenMM system extensions and tools

This module contains implementations of common OpenMM system transformations, like the slab correction method for pseudo-2D slab systems, the method of image charges, and an applied potential difference.

Functions

add_electric_field	Adds an electric field to all charged particles by adding a force \(f_i=q_iE\) in the axis specified in axis, where \(q_i\) is the per-particle charge and \(E\) is the electric field.
add_image_charges	Implements the method of image charges for dielectric boundaries.
add_slab_correction	Implements a slab correction so that efficient three-dimensional Ewald methods can continue to be used to evaluate the electrostatics for systems that are periodic in the \(x\)- and \(y\)-directions but not the \(z\)-direction.
estimate_pressure_tensor	Computes the estimated pressure tensor using a central finite difference for the virial contribution.
register_particles	Sequentially register particles of the same type to the simulation system, topology, and nonbonded pair potentials.