ArticleJournal of chemical theory and computation2014
GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations.
Article in Journal of chemical theory and computation, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 39 papers.
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Who cites it
39 citing papers in PubMed.
- Improvement of the density fitting approach for the Gaussian electrostatic model via the use of the discrete Picard condition in Tychonov regularization.The Journal of chemical physics · 2025Article
- The Q-AMOEBA (CF) Polarizable Potential.The journal of physical chemistry letters · 2025Article
- Performance Tuning of Polarizable Gaussian Multipole Model in Molecular Dynamics Simulations.Journal of chemical theory and computation · 2025Article
- Beyond isotropic repulsion: Classical anisotropic repulsion by inclusion of p orbitals.The Journal of chemical physics · 2024Article
- Seamless integration of GEM, a density based-force field, for QM/MM simulations via LICHEM, Psi4, and Tinker-HP.The Journal of chemical physics · 2024Article
- Differentiable simulation to develop molecular dynamics force fields for disordered proteins.Chemical science · 2024Article
- Application of Quantum Chemical Topology Force Field FFLUX to Condensed Matter Simulations: Liquid Water.Journal of chemical theory and computation · 2022Article
- Development of the Quantum-Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed-Phase Molecular Dynamics Simulations.Journal of chemical theory and computation · 2022Article
- Improvement of the Gaussian Electrostatic Model by separate fitting of Coulomb and exchange-repulsion densities and implementation of a new dispersion term.The Journal of chemical physics · 2021Article
- Polarizable Water Potential Derived from a Model Electron Density.Journal of chemical theory and computation · 2021Article
- Atomistic Polarizable Embeddings: Energy, Dynamics, Spectroscopy, and Reactivity.Accounts of chemical research · 2021Article
- Determining the atomic charge of calcium ion requires the information of its coordination geometry in an EF-hand motif.The Journal of chemical physics · 2021Article
- Efficient formulation of polarizable Gaussian multipole electrostatics for biomolecular simulations.The Journal of chemical physics · 2020Article
- A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics.Journal of computational chemistry · 2020Article
- Current Status of AMOEBA-IL: A Multipolar/Polarizable Force Field for Ionic Liquids.International journal of molecular sciences · 2020Review
- Ewald-based methods for Gaussian integral evaluation: application to a new parameterization of GEM.Journal of molecular modeling · 2019Article
- Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields.Chemical reviews · 2019Review
- LICHEM 1.1: Recent Improvements and New Capabilities.Journal of chemical theory and computation · 2019Article
- Polarizable Force Fields for Biomolecular Simulations: Recent Advances and Applications.Annual review of biophysics · 2019Review
- Classical Pauli repulsion: An anisotropic, atomic multipole model.The Journal of chemical physics · 2019Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
GEM*, a force field that combines Coulomb and Exchange terms calculated with Hermite Gaussians with the polarization, bonded, and modified van der Waals terms from AMOEBA is presented. GEM* is tested on an initial water model fitted at the same level as AMOEBA. The integrals required for the evaluation of the intermolecular Coulomb interactions are efficiently evaluated by means of reciprocal space methods. The GEM* water model is tested by comparing energies and forces for a series of water oligomers and MD simulations. Timings for GEM* compared to AMOEBA are presented and discussed.
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Registered trials
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.