diff --git a/isicle/md.py b/isicle/md.py index 7afd0fd..67bfe49 100644 --- a/isicle/md.py +++ b/isicle/md.py @@ -519,7 +519,7 @@ def set_geometry(self, geom): self.geom = geom self.basename = self.geom.basename - def configure(self, method: str = "distance", numConfs: int = 10, **kwargs): + def configure(self, method: str = "etkdgv3", numConfs: int = 10, **kwargs): """ Set conformer generation parameters. Parameters