%0 Book Section %1 statphys23_0041 %A Praprotnik, M. %A Site, L. Delle %A Kremer, K. %B Abstract Book of the XXIII IUPAP International Conference on Statistical Physics %C Genova, Italy %D 2007 %E Pietronero, Luciano %E Loreto, Vittorio %E Zapperi, Stefano %K adaptive atomistic coarse-grained equipartition fluctuating fractal resolution scheme simulation statphys23 systems theorem topic-1 %T Adaptive molecular resolution via a continuous change of the phase space dimensionality: Theory and Application %U http://st23.statphys23.org/webservices/abstract/preview_pop.php?ID_PAPER=41 %X For the study of complex synthetic and biological molecular systems by computer simulations one is still restricted to simple model systems or to by far too small time scales. To overcome this problem multiscale techniques are being developed. However in almost all cases, the regions treated at different level of resolution are kept fixed and do not allow for a free exchange. We here present a robust computational method and a basic theoretical framework for an efficient and flexible coupling of the different regimes. The approach leads to the concept of ''geometry induced phase transition'' and to a counterpart of the equipartition theorem for fractional degrees of freedom. The efficiency of the presented approach is illustrated by the application to several systems.

@incollection{statphys23_0041, abstract = {For the study of complex synthetic and biological molecular systems by computer simulations one is still restricted to simple model systems or to by far too small time scales. To overcome this problem multiscale techniques are being developed. However in almost all cases, the regions treated at different level of resolution are kept fixed and do not allow for a free exchange. We here present a robust computational method and a basic theoretical framework for an efficient and flexible coupling of the different regimes. The approach leads to the concept of ''geometry induced phase transition'' and to a counterpart of the equipartition theorem for fractional degrees of freedom. The efficiency of the presented approach is illustrated by the application to several systems.}, added-at = {2007-06-20T10:16:09.000+0200}, address = {Genova, Italy}, author = {Praprotnik, M. and Site, L. Delle and Kremer, K.}, biburl = {https://www.bibsonomy.org/bibtex/23cb757f27f7cf8fae2297c946063797e/statphys23}, booktitle = {Abstract Book of the XXIII IUPAP International Conference on Statistical Physics}, editor = {Pietronero, Luciano and Loreto, Vittorio and Zapperi, Stefano}, interhash = {996eb2352e6f1b25b25831b2584bf473}, intrahash = {3cb757f27f7cf8fae2297c946063797e}, keywords = {adaptive atomistic coarse-grained equipartition fluctuating fractal resolution scheme simulation statphys23 systems theorem topic-1}, month = {9-13 July}, timestamp = {2007-06-20T10:16:10.000+0200}, title = {Adaptive molecular resolution via a continuous change of the phase space dimensionality: Theory and Application}, url = {http://st23.statphys23.org/webservices/abstract/preview_pop.php?ID_PAPER=41}, year = 2007 }