Welcome to the Mapped-Averaging project

This project is a Python implementation of the Mapped-Averaging method for precise estimation of ensemble averages using molecular simulation.

• Theory
  • Absolute free energy
  • Free energy derivatives
  • Mapping velocity
• Application to Crystals
  • Anharmonic energy
  • Anharmonic pressure
  • Equivalence of Conv and HMA
• pyHMA
  • Installation
  • Usage
  • Modules

Indices and tables

• Index
• Module Index
• Search Page