We extend the application of the adaptive resolution technique (AdResS) toliquid systems composed of alkane chains of different lengths. The aim of thestudy is to develop and test the modifications of AdResS required in order tohandle the change of representation of large molecules. The robustness of theapproach is shown by calculating several relevant structural properties andcomparing them with the results of full atomistic simulations. The extendedscheme represents a robust prototype for the simulation of macromolecularsystems of interest in several fields, from material science to biophysics.
展开▼
