edu.duke.cs.osprey/edu.duke.cs.osprey.gui.forcefield.eef1/EEF1ForcefieldParams/parameterizeAtoms

parameterizeAtoms

open suspend override fun parameterizeAtoms(mol: Molecule, atomIndex: AtomIndex, netCharge: Int?): EEF1ForcefieldParams.AtomsParams
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Compute the forcefield parameters for a molecule.