Fast Quasi-Centroid Molecular Dynamics for Water and Ice.

ABSTRACT: We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed-phase systems by approximating the quasi-centroid potential of mean force as a sum of inter- and intramolecular corrections to the classical interaction potential. The corrections are found by using a regularized iterative Boltzmann inversion procedure to recover the inter- and intramolecular quasi-centroid distribution functions obtained from a path integral molecular dynamics simulation. The resulting methodology is found to give good agreement with a previously published QCMD dipole absorption spectrum for liquid water and satisfactory agreement for ice. It also gives good agreement with spectra from a recent implementation of CMD that uses a precomputed elevated temperature potential

SUBMITTER: Lawrence JE 

PROVIDER: S-EPMC10614180 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature