/tools/integrator-benchmark
integrator-benchmark
choderalab/integrator-benchmark
13 stars3 forksJupyter NotebookAdded February 8, 2026
summary
This repository provides code for evaluating numerical methods used in Langevin dynamics simulations. It systematically enumerates different integrators and measures their error in sampling distributions, contributing to the field of molecular dynamics.
description
Code for enumerating and evaluating numerical methods for Langevin dynamics using near-equilibrium estimates of the KL-divergence. Accompanies https://doi.org/10.3390/e20050318
topics
langevin-dynamicskl-divergencemolecular-dynamicsopenmm
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