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• W3004055520 startingPage "1367" @default.
• W3004055520 abstract "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." @default.
• W3004055520 created "2020-02-07" @default.
• W3004055520 creator A5005916377 @default.
• W3004055520 creator A5035123082 @default.
• W3004055520 date "2020-01-30" @default.
• W3004055520 modified "2023-09-25" @default.
• W3004055520 title "Split the Charge Difference in Two! A Rule of Thumb for Adding Proper Amounts of Ions in MD Simulations" @default.
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• W3004055520 doi "https://doi.org/10.1021/acs.jctc.9b00953" @default.
• W3004055520 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31999456" @default.
• W3004055520 hasPublicationYear "2020" @default.
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