alchemlyb.parsing.gomc.rst

GOMC parsing

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 (ΔH for all lambda states in the alchemical leg) for FEP-based estimators (BAR/MBAR).

API Reference

This submodule includes these parsing functions:

alchemlyb.parsing.gomc.extract_dHdl

alchemlyb.parsing.gomc.extract_u_nk

alchemlyb.parsing.gomc.extract