DL_FFLUX: A Parallel, Quantum Chemical Topology Force Field.

ABSTRACT: DL_FFLUX is a force field based on quantum chemical topology that can perform molecular dynamics for flexible molecules endowed with polarizable atomic multipole moments (up to hexadecapole). Using the machine learning method kriging (aka Gaussian process regression), DL_FFLUX has access to atomic properties (energy, charge, dipole moment, etc.) with quantum mechanical accuracy. Newly optimized and parallelized using domain decomposition Message Passing Interface (MPI), DL_FFLUX is now able to deliver this rigorous methodology at scale while still in reasonable time frames. DL_FFLUX is delivered as an add-on to the widely distributed molecular dynamics code DL_POLY 4.08. For the systems studied here (10³-10⁵ atoms), DL_FFLUX is shown to add minimal computational cost

SUBMITTER: Symons BCB 

PROVIDER: S-EPMC8582247 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature