Project deliverable Open Access
Silvia Chiacchiera; Jony Castagna; Christian Krekeler
In this report for Deliverable 4.4 of E-CAM, nine software modules in meso– and multi–scale modelling are presented. Four of the modules have been implemented in DL_MESO_DPD:
• Ewald method for the GPU version of DL_MESO_DPD
• Smooth Particle Mesh Ewald (SPME) method for the GPU version of DL_MESO_DPD
• Analysis of local tetrahedral ordering for DL_MESO_DPD
• Consistency check of input files in DL_MESO_DPD
Five of the modules concern the Grand Canonical Adaptive Resolution Scheme (GC-AdResS) and have been developed, implemented and tested in/with GROMACS 5.1.0 and GROMACS 5.1.5. The patches provided are for GROMACS 5.1.5. The modules provide a recipe to simplify the implementation and to allow to look into a microcanonical (i.e., NVE-like) environment. They are based on the same principles as the Abrupt AdResS modules reported in a previous deliverable D4.3.
Furthermore, we provide all the tools necessary to run and check the AdResS simulations. The modules are:
• Local Thermostat Abrupt AdResS
• Thermodynamic Force Calculator for Abrupt AdResS
• Energy (AT)/Energy(interface) ratio: Necessary condition for AdResS simulations
• Velocity-Velocity autocorrelation function for AdResS
• AdResS-Radial Distribution Function (RDF).
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.
 B. Duenweg, J. Castagna, S. Chiacchiera, H. Kobayashi, and C. Krekeler, “Meso– and multi–scale modelling E-CAM modules II,” Mar. 2018. [Online]. Available: https://doi.org/10.5281/zenodo.1210075