Package edu.duke.cs.osprey.energy
package edu.duke.cs.osprey.energy
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ClassDescriptionCalculate energy for molecules created from conformation spaces.Computes the energy of a molecule fragment from a conformation space using the desired forcefield parameters and residue interactions.Create an energy calculator that shares resources with an existing energy calculator, (including thread pools, GPUs, atom connectivity cache, forcefield), but can have different configuration.Deprecated.For each residue in a ligand, calculate its interactions with the targetAn energy function that evaluates the Poisson-Boltzmann solvation energy for a moleculeRepresents interactions between residues (or within single residues) based on residue numbers.Helper class to create
ResidueInteractionsFirst call ResInterGen.of(yourConfSpace), then .addXXX() for each interactions you wish to add.