diff --git a/src/kimmdy_grappa/grappa_interface.py b/src/kimmdy_grappa/grappa_interface.py index 74b54d9..a63e9b7 100644 --- a/src/kimmdy_grappa/grappa_interface.py +++ b/src/kimmdy_grappa/grappa_interface.py @@ -19,6 +19,7 @@ def __init__( self, *args, grappa_tag: str = "latest", charge_model: str = "amber99", **kwargs ): super().__init__(*args, **kwargs) + logger.info(f"Instantiating Grappa with tag '{grappa_tag}'.") grappa_instance = Grappa.from_tag(grappa_tag) self.kimmdy_grappa_parameterizer = KimmdyGrappaParameterizer( grappa_instance=grappa_instance,