Open Access

Data of the publication: Stability, Speed, and Constraints for Structural Coarse-Graining in VOTCA

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Files

iie-simulations2.ipynb (Notebook setting up hexane and neon-argon systems) (271.12 KB)
 solvents-sim.ipynb (Notebook setting up the nine organic solvents and their mixtures) (233.32 KB)
 iie-general-tudatalib.zip (MD simulation files, RDFs, tabulated pair-potentials, Coarse-graining data) (104.8 MB)

Date

2022-06-10

Type

Software
Interactive Resource
Model
Workflow

Authors

Bernhardt, Marvin P.
Hanke, MartinORCID 0000-0001-8620-452X
van der Vegt, NicoORCID 0000-0003-2880-6383

Journal Title

Journal ISSN

Volume Title

Publisher

Abstract

Description

Jupyter notebook files, tabulated potentials, and simulation files for the publication.

Keywords

molecular dynamics, coarse graining, gromacs, votca

Citation

Identifier

https://tudatalib.ulb.tu-darmstadt.de/handle/tudatalib/3492

Endorsement

DFG Classification

3.13-01 Physikalische Chemie von Molekülen, Flüssigkeiten und Grenzflächen, Biophysikalische Chemie

Project(s)

DFG | TRR146 | B01 van der Vegt

Faculty

Collections

License

Open Data Commons Attribution License (ODC-By) v1.0
Except where otherwise noted, this license is described as Open Data Commons Attribution License (ODC-By) v1.0