Meso– and multi–scale modelling E-CAM modules I

In this report for Deliverable 4.2 of E-CAM, nine software modules in meso– and multi–scale modelling are presented. Five of the modules have been implemented in DL_MESO_DPD: • GPU implementation of DL_MESO_DPD • Analysis of dipole moments • Autocorrelation function of dipole moments • Autocorrelation function of individual dipole moments • Formatting the HISTORY files of DL_MESO_DPD. Furthermore, there are four modules that have been implemented in ESPResSo++. Together they forman implementation of a novel hierarchical strategy to generate equilibrium structures of polymer melts: • Md-Softblob • Minimize Energy • Fixed-Local-Tuple • Constrain-COM A short description is written for each module, followed by a link to the respectiveMerge-Request on theGitLab service of E-CAM. These merge requests contain detailed information about the code development, testing and documentation of the modules