Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 16, Issue 3, Pages 1367-1372Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.9b00953
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Funding
- FOCEM (MERCOSUR Structural Convergence Fund) [COF 03/11]
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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.
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