Skip to content

Commit

Permalink
Update proposal options
Browse files Browse the repository at this point in the history
  • Loading branch information
ajfriedman22 committed Dec 11, 2024
1 parent 90e4ec0 commit e86ce0e
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion ensemble_md/replica_exchange_EE.py
Original file line number Diff line number Diff line change
Expand Up @@ -197,7 +197,7 @@ def set_params(self, analysis):

# Step 4: Check if the parameters in the YAML file are well-defined
if self.proposal not in [None, 'single', 'neighboring', 'exhaustive', 'forced_swap']: # deprecated option: multiple # noqa: E501
raise ParameterError("The specified proposal scheme is not available. Available options include 'single', 'neighboring', and 'exhaustive'.") # noqa: E501
raise ParameterError("The specified proposal scheme is not available. Available options include 'single', 'neighboring', 'exhaustive', and 'forced_swap.") # noqa: E501

if self.df_method not in [None, 'TI', 'BAR', 'MBAR']:
raise ParameterError("The specified free energy estimator is not available. Available options include 'TI', 'BAR', and 'MBAR'.") # noqa: E501
Expand Down

0 comments on commit e86ce0e

Please sign in to comment.