Department of Mathematics2024-11-0920030021-960710.1063/1.15993492-s2.0-0142087541https://hdl.handle.net/20.500.14288/3093An optimal reduced space method for capturing the low-frequency motion in classical molecular dynamics calculations is presented. This technique provides a systematic means for carrying out reduced-dimensional calculations in an effective set of reduced coordinates. The method prescribes an optimal reduced subspace linear transformation for the low frequency motion. The method is illustrated with a dynamics calculation for a model potential, where the original six-dimensional space is reduced to two (three) dimensions, depending on the desired frequency cutoff value.pdfPhysical chemistryApplied physicsJournal Article1089-7692https://doi.org/10.1063/1.1599349185025000008Q1NOIR00964