Pressure Profile Calculation with Mesh Ewald Methods
نویسندگان
چکیده
منابع مشابه
On the Numerical Accuracy of Ewald, Smooth Particle Mesh Ewald, and Staggered Mesh Ewald Methods for Correlated Molecular Systems.
In this work, we develop the accurate error estimates for three state-of-art algorithms of long-range electrostatic interaction in inhomogeneous and correlated molecular systems. They are the Ewald summation, the smooth particle mesh Ewald (SPME) and the staggered mesh Ewald methods. Two branches of force computation, namely the ik- and analytical differentiation, are considered. All the estima...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2016
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.6b00576