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Theoretical and Computational Chemistry

Working Paper

Data-driven analysis of the number of Lennard-Jones types needed in a force field

Michael Schauperl, Sophie Kantonen, Lee-Ping Wang, Michael Gilson

Version 1 posted 22 May 2020

644

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Theoretical and Computational Chemistry

Working Paper

Exploration and Validation of Force Field Design Protocols through QM-to-MM Mapping

Chris Ringrose, Joshua Horton, Lee-Ping Wang, Daniel Cole

Version 1 posted 21 December 2021

502

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Materials Science

Working Paper

Solid–Liquid Interfaces in MARTINI 3: Modeling Approaches and the Case Study of Silica Surfaces in Water

Sonia Cambiaso, Andrea Tagliabue, Davide Bochicchio, Antonio Tinti, Fabio Rasera Figueiredo, Alberto Giacomello, Luca Monticelli, Giulia Rossi

Version 2 posted 20 March 2025

663

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Theoretical and Computational Chemistry

Working Paper

Using physical property surrogate models to perform multi-fidelity global optimization of force field parameters

Owen Madin, Michael Shirts

Version 2 posted 09 December 2022

412

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Physical Chemistry

Working Paper

Phase coexistence in Hamiltonian hybrid particle--field theory using a Multi-Gaussian approach

Samiran Sen, Henrique Musseli Cezar, Morten Ledum, Xinmeng Li, Michele Cascella

Version 3 posted 28 October 2024

272

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Theoretical and Computational Chemistry

Working Paper

A transferable double exponential potential for condensed phase simulations of small molecules

Joshua Horton, Simon Boothroyd, Pavan Behara, David Mobley, Daniel Cole

Version 1 posted 06 March 2023

537

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Theoretical and Computational Chemistry

Working Paper

Improving force field accuracy by training against condensed phase mixture properties

Simon Boothroyd, Owen Madin, David Mobley, Lee-Ping Wang, John Chodera, Michael Shirts

Version 3 posted 15 April 2022

832

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Chemical Education

Working Paper

Foregrounding the code: Computational chemistry instructional activities using a highly readable fluid simulation code

Gianmarc Grazioli, Adam Ingwerson, David Santiago, Heekun Cho, Patrick Regan

Version 1 posted 26 August 2022

343

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1

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8 results in lennard-jones in Keywords: lennard-jones

Data-driven analysis of the number of Lennard-Jones types needed in a force field

Exploration and Validation of Force Field Design Protocols through QM-to-MM Mapping

Solid–Liquid Interfaces in MARTINI 3: Modeling Approaches and the Case Study of Silica Surfaces in Water

Using physical property surrogate models to perform multi-fidelity global optimization of force field parameters

Phase coexistence in Hamiltonian hybrid particle--field theory using a Multi-Gaussian approach

A transferable double exponential potential for condensed phase simulations of small molecules

Improving force field accuracy by training against condensed phase mixture properties

Foregrounding the code: Computational chemistry instructional activities using a highly readable fluid simulation code

8 results in Keywords: lennard-jones