Loxodynamics: https://github.com/zzkmirok/skewencoder
Loxodynamics allows you to autonomously explore chemical and catalytic reaction pathways in complex systems by guiding biased molecular dynamics simulations using machine learning. Leveraging local skewness in probability distributions, Loxodynamics dynamically identifies low-energy barrier directions, efficiently steering the system toward metastable states.
FESTA script: https://github.com/vi-rwth/FESTA
FESTA allows you to efficiently and accurately extract representative trajectory frames from enhanced sampling molecular dynamics simulations based on two-dimensional collective variables. By identifying local minima on the free energy surface using a user-defined threshold, FESTA enables the targeted selection of relevant configurations for further structural, kinetic, or spectroscopic analysis.