Unsupervised Machine Learning Neural Gas Algorithm for Accurate Evaluations of the Hessian Matrix in Molecular Dynamics
Michele Gandolfi, Michele Ceotto
Abstract
-acetyl-l-phenylalaninyl-l-methionine amide) at the level of DFT-B3LYP-D/6-31G* theory, from which the semiclassical vibrational power spectrum is calculated.
Topics & Concepts
Hessian matrixMolecular dynamicsSemiclassical physicsMatrix (chemical analysis)AlgorithmComputer scienceComputational chemistryPhysicsStatistical physicsMathematicsChemistryApplied mathematicsQuantum mechanicsQuantumChromatographyQuantum, superfluid, helium dynamicsAdvanced Chemical Physics StudiesProtein Structure and Dynamics