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.