conformational-sampling

A user-friendly application for precise conformation sampling

Ensemblify is a computational tool that generates ensembles of intrinsically disordered regions from AlphaFold or user-defined models. It provides a user-friendly way to generate, analyze and reweight (against experimental data) ensembles, making it accessible to all members of the scientific community, independent of their programming expertise.

COSMIC-ASCEC is a Python tool developed by the QFT research group designed to automatically sample molecular configurational and conformational PES and perform screening of topological features.

Input files for self-rbfe

Lightweight, engine-agnostic framework for lineage-aware adaptive molecular dynamics sampling across fixed or machine-learned collective-variable spaces

Integrated python suite to simulate fragmentation of non-covalent clusters in soft-ionisation mass spectrometry.

Open source computational chemistry tool for easy molecular conformer and ensemble generation, featuring force-field optimization, filtering, and structural ensemble analysis workflows.