Search

17 results in Authors: Lee-Ping Wang

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

595

Downloads

Theoretical and Computational Chemistry

Working Paper

Force Field Partial Charges with Restrained Electrostatic Potential 2 (RESP2)

Michael Schauperl, Paul Nerenberg, Hyesu Jang, Lee-Ping Wang, Christopher I. Bayly, David Mobley, Michael Gilson

Version 1 posted 31 October 2019

1,379

Downloads

Citations

Theoretical and Computational Chemistry

Working Paper

Benchmarking Density Functionals, Basis Sets, and Solvent Models in Predicting Thermodynamic Hydricities of Organic Hydrides

Christina Yeo, Minh Nguyen, Lee-Ping Wang

Version 2 posted 27 September 2022

379

Downloads

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

732

Downloads

Theoretical and Computational Chemistry

Working Paper

Binding thermodynamics of host-guest systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative

David Slochower, Niel Henriksen, Lee-Ping Wang, John Chodera, David Mobley, Michael Gilson

Version 2 posted 06 September 2019

1,625

Downloads

Theoretical and Computational Chemistry

Working Paper

Driving Torsion Scans with Wavefront Propagation

Yudong Qiu, Daniel Smith, Chaya Stern, Mudong Feng, Lee-Ping Wang

Version 1 posted 01 April 2020

683

Downloads

Physical Chemistry

Working Paper

Systematic Optimization of Water Models Using Liquid/Vapor Surface Tension Data

Yudong Qiu, Paul S. Nerenberg, Teresa Head-Gordon, Lee-Ping Wang

Version 1 posted 23 April 2019

882

Downloads

Theoretical and Computational Chemistry

Working Paper

Optimized Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters Based on Liquid-State Data

Sophie Kantonen, Hari S. Muddana, Niel M. Henriksen, Lee-Ping Wang, Michael Gilson

Version 1 posted 29 July 2019

732

Downloads

Citations

Physical Chemistry

Working Paper

Car-Parrinello Monitor for More Robust Born-Oppenheimer Molecular Dynamics

Lee-Ping Wang, Chenchen Song

Version 2 posted 18 July 2019

766

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

457

Downloads

Search

Refine Search

17 results in Lee-Ping Wang in Authors: Lee-Ping Wang

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

Force Field Partial Charges with Restrained Electrostatic Potential 2 (RESP2)

Benchmarking Density Functionals, Basis Sets, and Solvent Models in Predicting Thermodynamic Hydricities of Organic Hydrides

Improving force field accuracy by training against condensed phase mixture properties

Binding thermodynamics of host-guest systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative

Driving Torsion Scans with Wavefront Propagation

Systematic Optimization of Water Models Using Liquid/Vapor Surface Tension Data

Optimized Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters Based on Liquid-State Data

Car-Parrinello Monitor for More Robust Born-Oppenheimer Molecular Dynamics

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

17 results in Authors: Lee-Ping Wang