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Updated: May 23, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

Molecular dynamics extended for fluctuating networks: application to water

Jennifer M Kashmirian1, Alfred Uhlherr, Alan Dorin

  • 1Monash University, Faculty of Information Technology, Clayton Campus, Bldg. 63, Wellington Road, Clayton 3800, Australia. jenny.kashmirian@gmail.com

Journal of Computational Chemistry
|March 30, 2012
PubMed
Summary

A new fluctuating network (FN) algorithm enhances molecular dynamics simulations for understanding water's role in biochemistry. This method accurately models hydrogen bond networks, improving simulations of complex molecular systems.

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