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Theoretical and Computational Chemistry

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System setup

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2 results in Keywords: System setup

Theoretical and Computational Chemistry

Split the Charge Difference in Two! a Rule of Thumb for Adding Proper Amounts of Ions in MD Simulations

Matías R. Machado, Sergio Pantano

Version 2 posted 30 January 2020

665

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Theoretical and Computational Chemistry

phbuilder: a tool for efficiently setting up constant pH molecular dynamics simulations in GROMACS

Anton Jansen, Noora Aho, Gerrit Groenhof, Pavel Buslaev, Berk Hess

Version 1 posted 11 August 2023

870

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