Using Interpolation for Fast and Accurate Calculation of Ion–Ion Interactions
نویسندگان
چکیده
منابع مشابه
Using Interpolation for Fast and Accurate Calculation of Ion–Ion Interactions
We perform extensive molecular dynamics (MD) simulations between pairs of ions of various diameters (2-5.5 Å in increments of 0.5 Å) and charge (+1 or -1) interacting in explicit water (TIP3P) under ambient conditions. We extract their potentials of mean force (PMFs). We develop an interpolation scheme, called i-PMF, that is capable of capturing the full set of PMFs for arbitrary combinations o...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry B
سال: 2014
ISSN: 1520-6106,1520-5207
DOI: 10.1021/jp501141j