User Documentation
For Developers
Parsers for extracting alchemical data from GOMC output files.
Functions
extract_dHdl(filename, T)
extract_dHdl
Return gradients dH/dl from a Hamiltonian differences free energy file.
extract_u_nk(filename, T)
extract_u_nk
Return reduced potentials u_nk from a Hamiltonian differences dat file.