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

In this report for Deliverable 4.3 of E-CAM, nine software modules in meso– and multi–scale modelling are presented. Two of the modules have been implemented in DL_MESO_DPD: • Multi GPU version of the DL_MESO_DPD code • Using SIONlib (parallel I/O library) to write/read HISTORY files in DL_MESO_DPD. Furthermore, there are five modules that have been implemented in ESPResSo++. Together they form an implementation of a novel hierarchical strategy to generate equilibrium structures of polymer melts: • Coarse-Graining • Fine-Graining • Reinsertion • Feedback Control Mechanism • Constrain-gyration radius. Finally, two modules applying the grand canonical adaptive resolution scheme (GC-AdResS) have been developed, implemented and tested in/with GROMACS 5.1.0. The GC-AdResS scheme is implemented in several MD packages, with GROMACS 5.1.0 as an example for a very complex one. The modules provide a recipe to simplify the implemen- tation and to make it more general and easier to implement into other codes. • Abrupt-GC-AdResS • Abrupt-AdResS_forcecap A manual explaining the use of GC-AdResS implemented in GROMACS is also presented here, as supporting information. A short description is written for each module, followed by a link to the respective Merge-Request on the GitLab service of E-CAM. These merge requests contain detailed information about the code development, testing and documentation of the modules