GOMC parsing¶
Parsers for extracting alchemical data from GOMC output files.
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:
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alchemlyb.parsing.gomc.
extract_dHdl
(filename, T)¶ Return gradients dH/dl from a Hamiltonian differences free energy file.
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alchemlyb.parsing.gomc.
extract_u_nk
(filename, T)¶ Return reduced potentials u_nk from a Hamiltonian differences dat file.