diff --git a/dpdata/plugins/amber.py b/dpdata/plugins/amber.py index d2a13c5bf..f9580f2fd 100644 --- a/dpdata/plugins/amber.py +++ b/dpdata/plugins/amber.py @@ -68,7 +68,7 @@ def to_system(self, data, fname=None, frame_idx=0, **kwargs): ---------------- **kwargs : dict valid parameters are: - theory : str, default=dftb3 + qm_theory : str, default=dftb3 level of theory. Options includes AM1, RM1, MNDO, PM3-PDDG, MNDO-PDDG, PM3-CARB1, MNDO/d, AM1/d, PM6, DFTB2, DFTB3 charge : int, default=0 @@ -96,6 +96,7 @@ class SQMDriver(Driver): Examples -------- Use DFTB3 method to calculate potential energy: + >>> labeled_system = system.predict(theory="DFTB3", driver="sqm") >>> labeled_system['energies'][0] -15.41111246