A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM

Example custom reaction for KIMMDY that hydrolyses peptide bonds

A collection of KIMMDY examples to demonstrate the interplay between various kimmdy plugins

Stress Induced Traversal of Hessian analysis, a refactorization of JEDI to analyze distribution of energy in molecules under a stress force.

Building collagen fibrils from amino acids sequences

KIMMDY plugin for the GRAPPA parameterizer

Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)

KIMMDY plugin for Hydrogen Atom Transfer

KIMMDY Plugin for Thymine-Thymine Dimerization in DNA