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: A Gauss-Newton method for iterative optimization of memory kernels for generalized Langevin thermostats in coarse-grained molecular dynamics simulations

Thumbnail Image

Files

data_iomk_gn.zip (Atomistic and coarse-grained models (LAMMPS input), memory kernels, structural and dynamic properties as txt files.) (263.15 MB)

Date

2024-04-17

Type

Dataset
Model

Authors

Klippenstein, ViktorORCID 0000-0002-4553-9881
Wolf, Niklas
van der Vegt, NicoORCID 0000-0003-2880-6383

Journal Title

Journal ISSN

Volume Title

Publisher

Abstract

Description

Atomistic and coarse-grained models (LAMMPS input), memory kernels, structural and dynamic properties.

Keywords

Citation

Identifier

https://tudatalib.ulb.tu-darmstadt.de/handle/tudatalib/4212
 https://doi.org/10.48328/tudatalib-1414

Endorsement

Related Resources

Is Supplement To
https://arxiv.org/abs/2402.10652

DFG Classification

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

Project(s)

DFG | TRR146 | A02 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