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13 results in Keywords: Force Field Development

Theoretical and Computational Chemistry

Working Paper

Calculation of the Detonation State of HN3 with Quantum Accuracy

Cong Huy Pham, Rebecca Lindsey, Laurence E. Fried, Nir Goldman

Version 1 posted 07 September 2020

454

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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

754

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Citations

Biological and Medicinal Chemistry

Working Paper

Host Dynamics under General-Purpose Force Fields

Xiaohui Wang, Zhe Huai, Zhaoxi Sun

Version 2 posted 04 May 2023

203

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Citations

Theoretical and Computational Chemistry

Working Paper

Comparison of coarse-grained and all-atom representations by explicit energy landscape explorations

Yuxin Ma, Antoine Monsavior, Samuela Pasquali, Konstantin Roeder

Version 1 posted 22 November 2021

277

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Citations

Theoretical and Computational Chemistry

Working Paper

Automated Force Field Developer and Optimizer Platform: Torsion Reparameterization

Alejandro Blanco-Gonzalez, William Betancourt, Ryan Snyder, Shi Zhang, Timothy J. Giese, Andreas W. Goetz, Kenneth M. Merz, Jr., Darrin M. York, Hasan Metin Aktulga, Madushanka Manathunga

Version 1 posted 11 September 2024

357

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Theoretical and Computational Chemistry

Working Paper

ichor: A Python library for computational chemistry data management and machine learning force field development

Yulian Manchev, Paul Popelier

Version 1 posted 10 June 2024

341

Downloads

Theoretical and Computational Chemistry

Working Paper

Polarizable Drude Model with s-type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields

Mohammad Ghahremanpour, Paul J. van Maaren, Carl Caleman, Geoffrey Hutchison, David van der Spoel

Version 1 posted 03 September 2018

883

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Theoretical and Computational Chemistry

Working Paper

KVIK Optimiser - An Enhanced ReaxFF Force Field Training Approach

Daniel Gaissmaier, Matthias van den Borg, Donato Fantauzzi, Timo Jacob

Version 2 posted 04 July 2022

740

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Citations

Theoretical and Computational Chemistry

Working Paper

Empirical optimization of molecular simulation force fields by Bayesian inference

Jürgen Köfinger, Gerhard Hummer

Version 2 posted 10 August 2021

692

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Theoretical and Computational Chemistry

Working Paper

Transferable Gaussian Attractive Potentials for Organic/oxide Interfaces

Jérôme Rey, Sarah Blanck, Paul Clabaut, Sophie Loehlé, Stephan Steinmann, Carine Michel

Version 1 posted 05 February 2021

436

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13 results in Force Field Development in Keywords: Force Field Development

Calculation of the Detonation State of HN3 with Quantum Accuracy

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

Host Dynamics under General-Purpose Force Fields

Comparison of coarse-grained and all-atom representations by explicit energy landscape explorations

Automated Force Field Developer and Optimizer Platform: Torsion Reparameterization

ichor: A Python library for computational chemistry data management and machine learning force field development

Polarizable Drude Model with s-type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields

KVIK Optimiser - An Enhanced ReaxFF Force Field Training Approach

Empirical optimization of molecular simulation force fields by Bayesian inference

Transferable Gaussian Attractive Potentials for Organic/oxide Interfaces

13 results in Keywords: Force Field Development