Search

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

352

Downloads

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

179

Downloads

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

477

Downloads

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

605

Downloads

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

504

Downloads

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

304

Downloads

1

Citations

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

775

Downloads

Refine Search

7 results in lennard-jones in Keywords: lennard-jones

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

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

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

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

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

Improving force field accuracy by training against condensed phase mixture properties

7 results in Keywords: lennard-jones