cg_openmm.utilities.util

Functions

distance(positions_1, positions_2)	Calculate the distance between two particles, given their positions.
fit_sigmoid(xdata, ydata[, plotfile, ...])	Fit a sigmoidal curve (such as native contact fraction vs T) to hyperbolic tangent switching function
get_box_vectors(box_size)	Given a simulation box length, construct a vector.
lj_go(positions_1, positions_2, sigma, ...)	Calculate the Lennard-Jones interaction energy between two particles, given their positions and definitions for their equilbrium interaction distance (sigma) and strength (epsilon).
lj_v(positions_1, positions_2, sigma, epsilon)	Calculate the Lennard-Jones interaction energy between two particles, given their positions and definitions for their equilbrium interaction distance (sigma) and strength (epsilon).
set_box_vectors(system, box_size)	Impose a set of simulation box vectors on an OpenMM simulation object.