Wang, H. and Schütte, Ch. and Zhang, P. (2012) Error Estimate of ShortRange Force Calculation in the Inhomogeneous Molecular Systems. Phys. Rev. E, 86 (02). 026704.

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Official URL: http://dx.doi.org/10.1103/PhysRevE.86.026704
Abstract
In the present paper, we develop an accurate error estimate of the nonbonded shortrange interactions for the inhomogeneous molecular systems. The root mean square force error is proved to be decomposed into three additive parts: the homogeneity error, the inhomogeneity error and the correlation error. The magnitude of the inhomogeneity error, which is dominant in the interfacial regions, can be more than one order of magnitude larger than the homogeneity error. This is the reason why a standard simulation with xed cutoff radius is either less accurate if the cutoff is too small, or wastes considerable computational effort if the cutoff is too large. Therefore, based on the error estimate, the adaptive cutoff and longrange force correction methods are proposed to boost the efficiency and accuracy of the simulation, respectively. The effectiveness of the proposed methods are demonstrated by molecular dynamics simulations of the liquidvapor equilibrium and the nanoscale particle collision. Different roles of the homogeneity error and inhomogeneity error are also discussed.
Item Type:  Article 

Subjects:  Physical Sciences > Chemistry > Physical Chemistry 
Divisions:  Department of Mathematics and Computer Science > Institute of Mathematics > BioComputing Group 
ID Code:  1125 
Deposited By:  BioComp Admin 
Deposited On:  13 Feb 2012 08:24 
Last Modified:  03 Mar 2017 14:41 
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