ff

ff#

Classes#

YaffFF

Base class for dataclasses that should act like a JAX pytree node.

Module Contents#

class ff.YaffFF(*args, **kwargs)#

Bases: IMLCV.base.datastructures.MyPyTreeNode

Base class for dataclasses that should act like a JAX pytree node.

system: IMLCV.new_yaff.system.YaffSys#
md_engine: IMLCV.implementations.MdEngine.NewYaffEngine#
static create(md_engine: IMLCV.implementations.MdEngine.NewYaffEngine)#
compute(gpos=False, vtens=False) → tuple[IMLCV.base.bias.EnergyResult, tuple[IMLCV.base.bias.EnergyResult, jax.Array]]#
Contents