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Theoretical and Computational Chemistry

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Force Field Parameterization

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5 results in Keywords: Force Field Parameterization

Theoretical and Computational Chemistry

ChemPer: An Open Source Tool for Automatically Generating SMIRKS Patterns

Caitlin C. Bannan, David Mobley

Version 1 posted 21 June 2019

2,012

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3

Citations

Theoretical and Computational Chemistry

Toward Learned Chemical Perception of Force Field Typing Rules

Camila Zanette, Caitlin C. Bannan, Christopher I. Bayly, Josh Fass, Michael Gilson, Michael R. Shirts, John Chodera, David Mobley

Version 3 posted 15 October 2018

1,315

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Theoretical and Computational Chemistry

Parameterization of general organic polymers within the Open Force Field framework

Connor M. Davel, Timotej Bernat, Jeffrey R. Wagner, Michael R. Shirts

Version 2 posted 19 October 2023

586

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Theoretical and Computational Chemistry

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

Utilizing Machine Learning for Efficient Parameterization of Coarse Grained Molecular Force Fields

James McDonagh, Ardita Shkurti, David J. Bray, Richard L. Anderson, Edward O. Pyzer-Knapp

Version 1 posted 17 July 2019

1,610

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