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In this article the authors present an improved form of the force …


Biology Articles » Biophysics » Water properties from first principles: Simulations by a general-purpose quantum mechanical polarizable force field » Supplementary Material

Supplementary Material
- Water properties from first principles: Simulations by a general-purpose quantum mechanical polarizable force field


Files in this Data Supplement:

Supporting Figure 6
Supporting Text
Supporting Table 4
Supporting Table 5

Acknowledgments

We thank C. Queen for inspiring the QMPFF project and careful review of the manuscript and M. Levitt for fruitful critical discussions.




Abbreviations:

QM quantum mechanical
QMPFF QM polarizable force field
MD molecular dynamics
PIMD path integral MD.



Footnotes

Conflict of interest statement: The communicating member, M.L., is the Chair of the Scientific Advisory Board of Algodign, LLC.


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