diff --git a/hippynn/molecular_dynamics/__init__.py b/hippynn/molecular_dynamics/__init__.py new file mode 100644 index 00000000..c7138a1f --- /dev/null +++ b/hippynn/molecular_dynamics/__init__.py @@ -0,0 +1,6 @@ +from .md import Variable, NullUpdater, VelocityVerlet, LangevinDynamics, MolecularDynamics + +""" +Molecular dynamics driver with great flexibility and customizability regarding which quantities which are evolved +and what algorithms are used to evolve them. Calls a hippynn `Predictor` on current state during each MD step. +""" \ No newline at end of file