TUdatalib Upgrade

Am 2. Juni erfolgte ein TUdatalib Upgrade auf eine neue Softwareversion. Dieses Upgrade bringt wichtige Neuerungen mit sich. Eine Übersicht finden Sie in der Dokumentation
On June 2nd, TUdatalib was upgraded to a new software version. This upgrade introduced major changes to the system. Please see our documentation for an overview.

 
Open Access

Data of the publication: Where Lennard-Jones Potentials Fail: Iterative Optimization of Ion–Water Pair Potentials Based on Ab Initio Molecular Dynamics Data

Thumbnail Image

Files

simulations.ipynb (639.01 KB)
 ion-shortrange-tudatalib.zip (2.37 GB)

Date

2022-06-12

Type

Software
Interactive Resource
Model
Workflow

Authors

Bernhardt, Marvin P.
Nagata, YukiORCID 0000-0001-9727-6641
van der Vegt, NicoORCID 0000-0003-2880-6383

Journal Title

Journal ISSN

Volume Title

Publisher

Abstract

Description

Jupyter notebook file and simulation data and results

Keywords

molecular dynamics, ions, tabulated potential

Citation

Identifier

https://tudatalib.ulb.tu-darmstadt.de/handle/tudatalib/3493

Endorsement

Related Resources

Is Supplement To
https://doi.org/10.1021/acs.jpclett.2c00121

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