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parameters

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3 results in Keywords: parameters

Theoretical and Computational Chemistry

AutoParams: An Automated Web-Based Tool To Generate Force Field Parameters for Molecular Dynamics Simulations

Mark A. Hix, Alice R. Walker

Version 2 posted 14 July 2023

716

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Organic Chemistry

Conformational Effects on Physical-Organic Descriptors – the Case of Sterimol Steric Parameters

Alexandre Brethomé, Stephen P. Fletcher, Robert Paton

Version 1 posted 26 September 2018

1,670

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Theoretical and Computational Chemistry

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

428

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