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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 to the standard DL_POLY package. In fact, the optimization of the electrostatics in DL_FFLUX means that, when high-rank multipole moments are enabled, DL_FFLUX is up to 1.25× faster than standard DL_POLY. The parallel DL_FFLUX preserves the quality of the scaling of MPI implementation in standard DL_POLY. For the first time, it is feasible to use the full capability of DL_FFLUX to study systems that are large enough to be of real-world interest. For example, a fully flexible, high-rank polarized (up to and including quadrupole moments) 1 ns simulation of a system of 10 125 atoms (3375 water molecules) takes 30 h (wall time) on 18 cores.

SUBMITTER: Symons BCB

PROVIDER: S-EPMC8582247 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:A quantum mechanical force field (QMFF) for water is described. Unlike traditional approaches that use quantum mechanical results and experimental data to parameterize empirical potential energy functions, the present QMFF uses a quantum mechanical framework to represent intramolecular and intermolecular interactions in an entire condensed-phase system. In particular, the internal energy terms used in molecular mechanics are replaced by a quantum mechanical formalism that naturally includes electronic polarization due to intermolecular interactions and its effects on the force constants of the intramolecular force field. As a quantum mechanical force field, both intermolecular interactions and the Hamiltonian describing the individual molecular fragments can be parameterized to strive for accuracy and computational efficiency. In this work, we introduce a polarizable molecular orbital model Hamiltonian for water and for oxygen- and hydrogen-containing compounds, whereas the electrostatic potential responsible for intermolecular interactions in the liquid and in solution is modeled by a three-point charge representation that realistically reproduces the total molecular dipole moment and the local hybridization contributions. The present QMFF for water, which is called the XP3P (explicit polarization with three-point-charge potential) model, is suitable for modeling both gas-phase clusters and liquid water. The paper demonstrates the performance of the XP3P model for water and proton clusters and the properties of the pure liquid from about 900 × 10(6) self-consistent-field calculations on a periodic system consisting of 267 water molecules. The unusual dipole derivative behavior of water, which is incorrectly modeled in molecular mechanics, is naturally reproduced as a result of an electronic structural treatment of chemical bonding by XP3P. We anticipate that the XP3P model will be useful for studying proton transport in solution and solid phases as well as across biological ion channels through membranes.

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DL_FFLUX: A Parallel, Quantum Chemical Topology Force Field.

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