Dresden 2009 – wissenschaftliches Programm
DY 12.25: Poster
Dienstag, 24. März 2009, 14:30–16:30, P1A
Separation of variables in MD simulation: A criterion to estimate the quality of the approximation — •Adolfo Poma and Luigi Delle Site — Max-Planck-Institut für Polymerforschung, Ackermannweg 10, D-55128 Mainz, Germany
We propose a simple method to evaluate the approximation of separation of variables (ASV) in Molecular Dynamics (MD) and related fields. It is based on a point-by-point evaluation of the difference between the true potential and the corresponding potential where the separation of variables is applied. The major advantage of such an approach is the fact that it requires only the analytical form of the potential as provided in most of the MD codes. We provide an application of this criterion for the alkane (aliphatic) chain and compare the efficiency for two different Mapping Schemes (MS).