ForcefieldParams

An opaque type the parameterizer can use to store parameters for a atom pairs.

An opaque type the parameterizer can use to store parameters for an atom.

An opaque type the parameterizer can use to store parameters for a molecule.

Combines together atoms params from two variations of the same molecule. Useful for eg applying two mutations to the same molecule. If the two atoms parameters disagree on params for an atom, the tie should be broken by picking the atom params from the atoms params whose given atom indices contain the disagreeable atom's index. The two given sets of atom indices should not overlap. If a tie can't be broken with the preferred atom indices, the implementation should throw an exception.

Compute the forcefield parameters for a list of molecules.

Compute the forcefield parameters for a molecule.

Any settings needed by the Osprey runtime to calculate this forcefield.

What's the smallest bond distance where two atoms are treated the same as two totally unconnected atoms? eg. 1-4 bonds should use 4, 1-5 bonds should use 5