Published October 30, 2017 | Version 1
Project deliverable Open

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

  • 1. Max Planck Institute for Polymer Research
  • 2. Science and Technology Facilities Council


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.



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