ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
1/1
2 files

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

preprint
revised on 29.01.2020, 15:03 and posted on 30.01.2020, 07:19 by Matías R. Machado, Sergio Pantano

Despite the relevance of properly setting ionic concentrations in Molecular Dynamics (MD) simulations, methods or practical rules to set ionic strength are scarce and rarely documented. Based on a recently proposed thermodynamics method we provide an accurate rule of thumb to define the electrolytic content in simulation boxes. Extending the use of good practices in setting up MD systems is promptly needed to ensure reproducibility and consistency in molecular simulations.

Funding

FOCEM (MERCOSUR Structural Convergence Fund), COF 03/11

SNI program of ANII

History

Email Address of Submitting Author

mmachado@pasteur.edu.uy

Institution

Institut Pasteur de Montevideo

Country

Uruguay

ORCID For Submitting Author

0000-0002-9971-4710

Declaration of Conflict of Interest

Nothing to declare

Exports

Read the published paper

in Journal of Chemical Theory and Computation

ChemRxiv

Exports