Exploration and validation of force field design protocols through QM-to-MM mapping
Chris Ringrose, Joshua T. Horton, Lee‐Ping Wang, Daniel J. Cole
Abstract
Use of quantum mechanics to inform molecular mechanics force field derivation is used to speed up the design process. We design and train 15 new protocols for force field derivation, and test their accuracy against experimental liquid properties.
Topics & Concepts
QM/MMForce field (fiction)Field (mathematics)ChemistryComputer scienceComputational chemistryNanotechnologyMolecular dynamicsMaterials scienceArtificial intelligenceMathematicsPure mathematicsReal-time simulation and control systemsSimulation Techniques and ApplicationsSoftware Reliability and Analysis Research