ArticleJournal of chemical theory and computation2021
DL_FFLUX: A Parallel, Quantum Chemical Topology Force Field.
Article in Journal of chemical theory and computation, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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Who cites it
18 citing papers in PubMed.
- DL_FFLUX Refactored: Accelerating Quantum Chemical Topology Simulations With Optimized Parallelization.Journal of computational chemistry · 2026Article
- Unprecedented robustness of physics-informed atomic energy models at and beyond room temperature.Communications chemistry · 2026Article
- Assessing Polymorph Stability and Phase Transitions at Finite Temperature: Integrating Crystal Structure Prediction, Lattice Dynamics, and Molecular Dynamics.Journal of chemical theory and computation · 2025Article
- Polarizable Water Model with Ab Initio Neural Network Dynamic Charges and Spontaneous Charge Transfer.Journal of chemical theory and computation · 2025Article
- A computationally efficient quasi-harmonic study of ice polymorphs using the FFLUX force field.Acta crystallographica. Section A, Foundations and advances · 2025Article
- Modeling Many-Body Interactions in Water with Gaussian Process Regression.The journal of physical chemistry. A · 2024Article
- Toward Gaussian Process Regression Modeling of a Urea Force Field.The journal of physical chemistry. A · 2024Article
- Going beyond the Ordered Bulk: A Perspective on the Use of the Cambridge Structural Database for Predictive Materials Design.Crystal growth & design · 2024Review
- Quantum Topological Atomic Properties of 44K molecules.Scientific data · 2024Article
- Incorporating Noncovalent Interactions in Transfer Learning Gaussian Process Regression Models for Molecular Simulations.Journal of chemical theory and computation · 2024Article
- Transferability of Buckingham Parameters for Short-Range Repulsion between Topological Atoms.The journal of physical chemistry. A · 2024Article
- Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors.Nature communications · 2024Article
- Training machine learning potentials for reactive systems: A Colab tutorial on basic models.Journal of computational chemistry · 2024Article
- Application of the FFLUX Force Field to Molecular Crystals: A Study of Formamide.Journal of chemical theory and computation · 2023Article
- Interacting Quantum Atoms and Multipolar Electrostatic Study of XH···π Interactions.ACS omega · 2023Article
- Construction of a Gaussian Process Regression Model of Formamide for Use in Molecular Simulations.The journal of physical chemistry. A · 2023Article
- FacilitatingPhysical chemistry chemical physics : PCCP · 2022Article
- Application of Quantum Chemical Topology Force Field FFLUX to Condensed Matter Simulations: Liquid Water.Journal of chemical theory and computation · 2022Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
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 (10
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.