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.

Related Organizations

Max Planck Society
Germany
Science and Technology Facilities Council
United Kingdom
Max Planck Institute for Polymer Research
Germany

Keywords

E-CAM, CECAM, Module, DL_MESO_DPD, ESPResSo++, GPU, DPD, dipole moments, polymer melts, equilibration, coarse–graining

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