diff --git a/src/somd2/runner/_runner.py b/src/somd2/runner/_runner.py index 70a0313..0620f82 100644 --- a/src/somd2/runner/_runner.py +++ b/src/somd2/runner/_runner.py @@ -186,16 +186,16 @@ def __init__(self, system, config): if self._config.charge_difference != charge_diff: _logger.warning( f"The charge difference of {charge_diff} between the end states " - f"does not match the expected value of {self._config.charge_difference}. " - "Please specify the 'charge_difference' if you wish to keep the charge " - "constant." + f"does not match the specified value of {self._config.charge_difference}." ) + # The user value takes precedence. + if self._config.charge_difference != 0: + charge_diff = self._config.charge_difference + # Create alchemical ions. if self._config.charge_difference != 0: - self._system = self._create_alchemical_ions( - self._system, self._config.charge_difference - ) + self._system = self._create_alchemical_ions(self._system, charge_diff) # Set the lambda values. if self._config.lambda_values: