BATTER Documentation#
BATTER is a modular orchestration layer for absolute binding free energy (ABFE), relative binding free energy (RBFE), and absolute solvation free energy (ASFE) workflows, especially for membrane proteins. This site provides getting-started guides, tutorials, API references, developer resources, and a cookbook of smaller workflow recipes.
Quick Links#
New to BATTER? Begin with environment setup, the core workflow, and example inputs.
Run complete ABFE and RBFE calculations step by step and learn the command-line entry points.
Explore all options in the run and simulation YAML schemas, including SLURM settings, restraints, and REMD parameters.
Browse focused recipes such as the RBFE guide and lambda-schedule optimization tricks.
Browse the Python API for configuration helpers, artifact stores, and results repositories.
Dive into the internal architecture, typed pipeline payloads, and the metadata model.
Discover available batter commands, options, and SLURM utilities.