diff --git a/README.md b/README.md index f182bf6..b2c4be4 100644 --- a/README.md +++ b/README.md @@ -14,9 +14,11 @@ This package provides a MDAnalysis Reader to start to explore your trajectory da import MDAnalysis as mda from openfe_analysis import FEReader -# a "simulation.nc" file contains multiple replicas, so we must choose which of these we load -# provide either a state (following a single lambda state) or replica (following a particular replica) id (typically 0-10) -u = mda.Universe('hybrid_system.pdb', 'simulation.nc', format=FEReader, state_id=0) +# A "simulation.nc" file contains multiple replicas, so we must choose which of these we load. +# Provide an index for the state or replica to extract. +# The `index_method` then determines whether `index` refers to a Hamiltonian ``state`` (following a single lambda state) +# or a ``replica`` (following a particular replica). +u = mda.Universe('hybrid_system.pdb', 'simulation.nc', format=FEReader, index=0, index_method='state') ``` For example to convert your trajectory to a different format for visualisation: