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Open Access

Data of the publication: Iterative integral equation methods for structural coarse-graining

Thumbnail Image

Files

ihnc-simulations.ipynb (156.18 KB)
 ihnc.zip (15.12 MB)
 implicit-ihnc-simulations.ipynb (141.81 KB)
 ihnc-implicit.zip (54.34 MB)

Date

2021-03-18

Type

Software
Interactive Resource
Model
Workflow

Authors

Bernhardt, Marvin
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, tabulated potential, coarse-graining, pair potential, integral equation theory

Citation

Identifier

https://tudatalib.ulb.tu-darmstadt.de/handle/tudatalib/2662

Endorsement

Related Resources

Is Supplement To
https://doi.org/10.1063/5.0038633

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

CC BY 4.0 - Attribution 4.0 International
Except where otherwise noted, this license is described as CC BY 4.0 - Attribution 4.0 International