caa a22 4500 605513791 CHVBK 20210128100701.0 cr unu---uuuuu 210128e20151101xx s 000 0 eng 10.1007/s00894-015-2833-8 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2833-8 A piecewise lookup table for calculating nonbonded pairwise atomic interactions [Elektronische Daten] [Jinping Luo, Lijun Liu, Peng Su, Pengbo Duan, Daihui Lu] A critical challenge for molecular dynamics simulations of chemical or biological systems is to improve the calculation efficiency while retaining sufficient accuracy. The main bottleneck in improving the efficiency is the evaluation of nonbonded pairwise interactions. We propose a new piecewise lookup table method for rapid and accurate calculation of interatomic nonbonded pairwise interactions. The piecewise lookup table allows nonuniform assignment of table nodes according to the slope of the potential function and the pair interaction distribution. The proposed method assigns the nodes more reasonably than in general lookup tables, and thus improves the accuracy while requiring fewer nodes. To obtain the same level of accuracy, our piecewise lookup table accelerates the calculation via the efficient usage of cache memory. This new method is straightforward to implement and should be broadly applicable. Graphical Abstract Illustration of piecewise lookup table method Springer-Verlag Berlin Heidelberg, 2015 Computer simulation nationallicence Linear lookup table nationallicence Nonbonded pairwise interactions nationallicence Molecular dynamics nationallicence Piecewise lookup table nationallicence Luo Jinping Key Laboratory of Thermo-Fluid Science and Engineering, Ministry of Education, School of Energy and Power Engineering, Xi'an Jiaotong University, 710049, Xi'an, Shaanxi, China aut Liu Lijun Key Laboratory of Thermo-Fluid Science and Engineering, Ministry of Education, School of Energy and Power Engineering, Xi'an Jiaotong University, 710049, Xi'an, Shaanxi, China aut Su Peng Key Laboratory of Thermo-Fluid Science and Engineering, Ministry of Education, School of Energy and Power Engineering, Xi'an Jiaotong University, 710049, Xi'an, Shaanxi, China aut Duan Pengbo Key Laboratory of Thermo-Fluid Science and Engineering, Ministry of Education, School of Energy and Power Engineering, Xi'an Jiaotong University, 710049, Xi'an, Shaanxi, China aut Lu Daihui Key Laboratory of Thermo-Fluid Science and Engineering, Ministry of Education, School of Energy and Power Engineering, Xi'an Jiaotong University, 710049, Xi'an, Shaanxi, China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/11(2015-11-01), 1-8 1610-2940 21:11<1 2015 21 894 https://doi.org/10.1007/s00894-015-2833-8 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2833-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Luo Jinping Key Laboratory of Thermo-Fluid Science and Engineering, Ministry of Education, School of Energy and Power Engineering, Xi'an Jiaotong University, 710049, Xi'an, Shaanxi, China aut NATIONALLICENCE 700 1- Liu Lijun Key Laboratory of Thermo-Fluid Science and Engineering, Ministry of Education, School of Energy and Power Engineering, Xi'an Jiaotong University, 710049, Xi'an, Shaanxi, China aut NATIONALLICENCE 700 1- Su Peng Key Laboratory of Thermo-Fluid Science and Engineering, Ministry of Education, School of Energy and Power Engineering, Xi'an Jiaotong University, 710049, Xi'an, Shaanxi, China aut NATIONALLICENCE 700 1- Duan Pengbo Key Laboratory of Thermo-Fluid Science and Engineering, Ministry of Education, School of Energy and Power Engineering, Xi'an Jiaotong University, 710049, Xi'an, Shaanxi, China aut NATIONALLICENCE 700 1- Lu Daihui Key Laboratory of Thermo-Fluid Science and Engineering, Ministry of Education, School of Energy and Power Engineering, Xi'an Jiaotong University, 710049, Xi'an, Shaanxi, China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/11(2015-11-01), 1-8 1610-2940 21:11<1 2015 21 894