92 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Laboratoire de Chimie ThéoriqueFR10 papers
- Sorbonne UniversitéFR9 papers
- Centre National de la Recherche ScientifiqueFR8 papers
- The University of Texas at AustinUS8 papers
- Institut Universitaire de FranceFR3 papers
- Laboratoire Jacques-Louis LionsFR3 papers
- Institut des Sciences du Calcul et des Données2 papers
- Institut Parisien de Chimie MoléculaireFR2 papers
- Université Pierre-et-Marie-CurieFR2 papers
- Washington University in St. LouisUS2 papers
- BNP Paribas (France)FR1 paper
- Brown UniversityUS1 paper
10 papers
Lambda-ABF: Simplified, Portable, Accurate and Cost-effective Alchemical Free Energy Computations
Louis Lagardère, Lise Maurin, Olivier Adjoua +4
We introduce an efficient and robust method to compute alchemical free energy differences, resulting from the application of multiple walker Adaptive Biasing Force (ABF) in conjunc…
Smooth Particle Mesh Ewald-integrated stochastic Lanczos Many-body Dispersion algorithm
Pier P. Poier, Louis Lagardère, Jean-Philip Piquemal
We derive and implement an alternative formulation of the Stochastic Lanczos algorithm to be employed in connection with the Many-Body Dispersion model (MBD). Indeed, this formulat…
Generalized Many-Body Dispersion Correction through Random-phase Approximation for Chemically Accurate Density Functional Theory
Pier Paolo Poier, Louis Lagardère, Jean-Philip Piquemal
We extend our recently proposed Deep Learning-aided many-body dispersion (DNN-MBD) model to quadrupole polarizability (Q) terms using a generalized Random Phase Approximation (RPA)…
Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including long-range effects
Théo Jaffrelot Inizan, Thomas Plé, Olivier Adjoua +5
Deep-HP is a scalable extension of the \TinkerHP\ multi-GPUs molecular dynamics (MD) package enabling the use of Pytorch/TensorFlow Deep Neural Networks (DNNs) models. Deep-HP incr…
Accurate Deep Learning-aided Density-free Strategy for Many-Body Dispersion-corrected Density Functional Theory
Pier Paolo Poier, Théo Jaffrelot Inizan, Olivier Adjoua +2
Using a Deep Neuronal Network model (DNN) trained on the large ANI-1 data set of small organic molecules, we propose a transferable density-free many-body dispersion model (DNN-MBD…
Development of the Quantum Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed Phase Molecular Dynamics Simulations
Sehr Naseem-Khan, Louis Lagardère, Christophe Narth +4
We present the extension of the SIBFA (Sum of Interactions Between Fragments Ab initio Computed many-body polarizable force field to condensed phase Molecular Dynamics (MD) simulat…
Tinker-HP : Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systems
Olivier Adjoua, Louis Lagardère, Luc-Henri Jolly +9
We present the extension of the Tinker-HP package (Lagardère et al., Chem. Sci., 2018,9, 956-972) to the use of Graphics Processing Unit (GPU) cards to accelerate molecular dynamic…
Velocity jump processes : an alternative to multi-timestep methods for faster and accurate molecular dynamics simulations
Pierre Monmarché, Jérémy Weisman, Louis Lagardère +1
We propose a new route to accelerate molecular dynamics through the use of velocity jump processes allowing for an adaptive time-step specific to each atom-atom pair (2-body) inter…
Raising the Performance of the Tinker-HP Molecular Modeling Package [Article v1.0]
Luc-Henri Jolly, Alejandro Duran, Louis Lagardère +3
This living paper reviews the present High Performance Computing (HPC) capabilities of the Tinker-HP molecular modeling package. We focus here on the reference, double precision, m…
A coherent derivation of the Ewald summation for arbitrary orders of multipoles: The self-terms
Benjamin Stamm, Louis Lagardère, Étienne Polack +2
In this work, we provide the mathematical elements we think essential for a proper understanding of the calculus of the electrostatic energy of point-multipoles of arbitrary order…