alchemlyb.parsing.gomc.rst

GOMC parsing

.. automodule:: alchemlyb.parsing.gomc

The parsers featured in this module are constructed to properly parse GOMC free energy output files, containing the Hamiltonian derivatives (\frac{dH}{d\lambda}) for TI-based estimators and Hamiltonian differences (\Delta H for all lambda states in the alchemical leg) for FEP-based estimators (BAR/MBAR).

API Reference

This submodule includes these parsing functions:

.. autofunction:: alchemlyb.parsing.gomc.extract_dHdl

.. autofunction:: alchemlyb.parsing.gomc.extract_u_nk

.. autofunction:: alchemlyb.parsing.gomc.extract