Skip to main content
Ctrl+K

batter 1.2.0+5.g076bb6f.dirty documentation

  • Getting Started
  • Tutorials
  • Cookbook
  • Command-Line Usage
  • API Documentation
  • BATTER Developer Guide
  • Getting Started
  • Tutorials
  • Cookbook
  • Command-Line Usage
  • API Documentation
  • BATTER Developer Guide

Section Navigation

  • Configuration Overview
    • batter.config.run.RunConfig
    • batter.config.run.CreateArgs
    • batter.config.run.FESimArgs
    • batter.config.run.MDSimArgs
    • batter.config.run.RunSection
    • batter.config.simulation.SimulationConfig
    • batter.config.load_run_config
    • batter.config.dump_run_config
    • batter.config.load_simulation_config
    • batter.config.dump_simulation_config
  • SLURM header templates
  • Running for Production
  • REMD submission flow
  • AMBER GPU Compilation Notes
  • Results Folder Layout
  • RBFE Guide
  • Optimizing FEP Schedules from AR Data
  • Cookbook

Cookbook#

This section collects smaller operational tricks and focused recipes that do not need a full tutorial.

  • Configuration Overview
  • SLURM header templates
  • Running for Production
  • REMD submission flow
  • AMBER GPU Compilation Notes
  • Results Folder Layout
  • RBFE Guide
  • Optimizing FEP Schedules from AR Data

previous

Using Cinnabar with RBFE Results

next

Configuration Overview
Show Source

© Copyright 2024, Yuxuan Zhuang. Project structure based on the Computational Molecular Science Python Cookiecutter version 1.10.

Created using Sphinx 9.1.0.

Built with the PyData Sphinx Theme 0.17.1.