From e86ce0efd778d9644d404c6afd5b89971d183016 Mon Sep 17 00:00:00 2001 From: ajfriedman22 Date: Wed, 11 Dec 2024 10:44:06 -0700 Subject: [PATCH] Update proposal options --- ensemble_md/replica_exchange_EE.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/ensemble_md/replica_exchange_EE.py b/ensemble_md/replica_exchange_EE.py index 843dd14..a44aea3 100644 --- a/ensemble_md/replica_exchange_EE.py +++ b/ensemble_md/replica_exchange_EE.py @@ -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