Adaptive resolution molecular-dynamics simulation: Changing the degrees of freedom on the fly

@article{Praprotnik:2005, abstract = {We present a new adaptive resolution technique for efficient particle-based multiscale molecular-dynamics simulations. The presented approach is tailor-made for molecular systems where atomistic resolution is required only in spatially localized domains whereas a lower mesoscopic level of detail is sufficient for the rest of the system. Our method allows an on-the-fly interchange between a given molecule's atomic and coarse-grained levels of description, enabling us to reach large length and time scales while spatially retaining atomistic details of the system. The new approach is tested on a model system of a liquid of tetrahedral molecules. The simulation box is divided into two regions: one containing only atomistically resolved tetrahedral molecules, and the other containing only one-particle coarse-grained spherical molecules. The molecules can freely move between the two regions while changing their level of resolution accordingly. The hybrid and the atomistically resolved systems have the same statistical properties at the same physical conditions.}, annote = {Adaptive resolution molecular-dynamics simulation: Changing the degrees of freedom on the fly}, author = {Praprotnik, M. and Delle Site, L. and Kremer, K. }, citeulike-article-id = {1330676}, journal = {Journal of Chemical Physics}, keywords = {molecular\_dynamics, multiscale}, posted-at = {2007-05-25 14:19:26}, priority = {0}, title = {Adaptive resolution molecular-dynamics simulation: Changing the degrees of freedom on the fly}, url = {http://dx.doi.org/10.1063/1.2132286}, volume = {123}, year = {2005} }

TY - JOUR ID - Praprotnik:2005 L3 - citeulike-article-id:1330676 TI - Adaptive resolution molecular-dynamics simulation: Changing the degrees of freedom on the fly JF - Journal of Chemical Physics VL - 123 N2 - We present a new adaptive resolution technique for efficient particle-based multiscale molecular-dynamics simulations. The presented approach is tailor-made for molecular systems where atomistic resolution is required only in spatially localized domains whereas a lower mesoscopic level of detail is sufficient for the rest of the system. Our method allows an on-the-fly interchange between a given molecule's atomic and coarse-grained levels of description, enabling us to reach large length and time scales while spatially retaining atomistic details of the system. The new approach is tested on a model system of a liquid of tetrahedral molecules. The simulation box is divided into two regions: one containing only atomistically resolved tetrahedral molecules, and the other containing only one-particle coarse-grained spherical molecules. The molecules can freely move between the two regions while changing their level of resolution accordingly. The hybrid and the atomistically resolved systems have the same statistical properties at the same physical conditions. KW - molecular_dynamics KW - multiscale AU - Praprotnik, M AU - Delle Site, L AU - Kremer, K PY - 2005/// UR - http://dx.doi.org/10.1063/1.2132286 ER -