Running simulations with Sirens and Spectral-ABF

This repository contains files related to the benchmarks in the paper: Efficient Sampling of Free Energy Landscapes with Functions in Sobolev Spaces

Directory Structure

• [cyclohexane](PySAGES simulation of internal dihedral of cyclohexane)
• [water](PySAGES simulation with constraints)
• [deoxycytidine](PySAGES simulation of non-orthogonal CVs)
• [alanine-tripeptide](PySAGES simulation of multiple CVs) Go to each subfolder for a detailed description.