A smooth particle mesh Ewald method Export

@article{citeulike:487557, abstract = {The previously developed particle mesh Ewald method is reformulated in terms of efficient B-spline interpolation of the structure factors. This reformulation allows a natural extension of the method to potentials of the form 1/rp with p" align="bottom">1. Furthermore, efficient calculation of the virial tensor follows. Use of B-splines in place of Lagrange interpolation leads to analytic gradients as well as a significant improvement in the accuracy. We demonstrate that arbitrary accuracy can be achieved, independent of system size N, at a cost that scales as N log(N). For biomolecular systems with many thousands of atoms this method permits the use of Ewald summation at a computational cost comparable to that of a simple truncation method of 10 \Å or less. \©1995 American Institute of Physics.}, author = {Essmann, Ulrich and Perera, Lalith and Berkowitz, Max L. and Darden, Tom and Lee, Hsing and Pedersen, Lee G.}, citeulike-article-id = {487557}, citeulike-linkout-0 = {http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=JCPSA6000103000019008577000001&idtype=cvips&gifs=yes}, citeulike-linkout-1 = {http://link.aip.org/link/?JCP/103/8577}, citeulike-linkout-2 = {http://dx.doi.org/10.1063/1.470117}, doi = {10.1063/1.470117}, journal = {The Journal of Chemical Physics}, keywords = {ewald, particle\_mesh\_ewald}, number = {19}, pages = {8577--8593}, posted-at = {2008-08-05 03:01:49}, priority = {2}, publisher = {AIP}, title = {A smooth particle mesh Ewald method}, url = {http://dx.doi.org/10.1063/1.470117}, volume = {103}, year = {1995} }

TY - JOUR ID - citeulike:487557 L3 - citeulike-article-id:487557 N2 - The previously developed particle mesh Ewald method is reformulated in terms of efficient B-spline interpolation of the structure factors. This reformulation allows a natural extension of the method to potentials of the form 1/rp with p" align="bottom">1. Furthermore, efficient calculation of the virial tensor follows. Use of B-splines in place of Lagrange interpolation leads to analytic gradients as well as a significant improvement in the accuracy. We demonstrate that arbitrary accuracy can be achieved, independent of system size N, at a cost that scales as N log(N). For biomolecular systems with many thousands of atoms this method permits the use of Ewald summation at a computational cost comparable to that of a simple truncation method of 10 Å or less. ©1995 American Institute of Physics. IS - 19 JF - The Journal of Chemical Physics EP - 8593 TI - A smooth particle mesh Ewald method PB - AIP VL - 103 SP - 8577 KW - ewald KW - particle_mesh_ewald AU - Essmann, Ulrich AU - Perera, Lalith AU - Berkowitz, Max AU - Darden, Tom AU - Lee, Hsing AU - Pedersen, Lee PY - 1995/// UR - http://dx.doi.org/10.1063/1.470117 ER -