Graphical user interface for an easy and reliable construction of input files to CP2K

Andreas Lynge Vishart; Nicolai Ree; Kurt V. Mikkelsen

doi:10.1007/s00894-019-3987-6

Graphical user interface for an easy and reliable construction of input files to CP2K

Andreas Lynge Vishart, Nicolai Ree, Kurt V. Mikkelsen^*

^*Corresponding author af dette arbejde

Kemisk Institut

1 Citationer (Scopus)

Abstract

Creating input files to atomistic simulations and quantum chemical calculations in the CP2K software package can be a challenge. Here, we present a new graphical user interface to reduce the complexity of the work needed to run a CP2K calculation as well as the risk for making mistakes. The program is called CP2K Editor, and it provides a user-friendly interface for both new and experienced users. CP2K Editor keeps the construction of the input file simple and manageable. The input files are similarly structured, so they are easy to recognize and adjust if more advanced configurations are needed. Furthermore, we have implemented several methods for analyzing the output data, and a routine to test the best cut-off values. In our group, CP2K Editor has clearly been of great help when creating input files to the CP2K software package.

Originalsprog	Engelsk
Artikelnummer	115
Tidsskrift	Journal of Molecular Modeling
Vol/bind	25
Udgave nummer	5
Sider (fra-til)	1-10
ISSN	1610-2940
DOI	https://doi.org/10.1007/s00894-019-3987-6
Status	Udgivet - 1 maj 2019

Adgang til dokumentet

10.1007/s00894-019-3987-6

Citationsformater

@article{7027a576f9344600a532e3054336150c,

title = "Graphical user interface for an easy and reliable construction of input files to CP2K",

abstract = "Creating input files to atomistic simulations and quantum chemical calculations in the CP2K software package can be a challenge. Here, we present a new graphical user interface to reduce the complexity of the work needed to run a CP2K calculation as well as the risk for making mistakes. The program is called CP2K Editor, and it provides a user-friendly interface for both new and experienced users. CP2K Editor keeps the construction of the input file simple and manageable. The input files are similarly structured, so they are easy to recognize and adjust if more advanced configurations are needed. Furthermore, we have implemented several methods for analyzing the output data, and a routine to test the best cut-off values. In our group, CP2K Editor has clearly been of great help when creating input files to the CP2K software package.",

author = "Vishart, {Andreas Lynge} and Nicolai Ree and Mikkelsen, {Kurt V.}",

year = "2019",

month = may,

day = "1",

doi = "10.1007/s00894-019-3987-6",

language = "English",

volume = "25",

pages = "1--10",

journal = "Journal of Molecular Modeling",

issn = "1610-2940",

publisher = "Springer",

number = "5",

}

TY - JOUR

T1 - Graphical user interface for an easy and reliable construction of input files to CP2K

AU - Vishart, Andreas Lynge

AU - Ree, Nicolai

AU - Mikkelsen, Kurt V.

PY - 2019/5/1

Y1 - 2019/5/1

N2 - Creating input files to atomistic simulations and quantum chemical calculations in the CP2K software package can be a challenge. Here, we present a new graphical user interface to reduce the complexity of the work needed to run a CP2K calculation as well as the risk for making mistakes. The program is called CP2K Editor, and it provides a user-friendly interface for both new and experienced users. CP2K Editor keeps the construction of the input file simple and manageable. The input files are similarly structured, so they are easy to recognize and adjust if more advanced configurations are needed. Furthermore, we have implemented several methods for analyzing the output data, and a routine to test the best cut-off values. In our group, CP2K Editor has clearly been of great help when creating input files to the CP2K software package.

AB - Creating input files to atomistic simulations and quantum chemical calculations in the CP2K software package can be a challenge. Here, we present a new graphical user interface to reduce the complexity of the work needed to run a CP2K calculation as well as the risk for making mistakes. The program is called CP2K Editor, and it provides a user-friendly interface for both new and experienced users. CP2K Editor keeps the construction of the input file simple and manageable. The input files are similarly structured, so they are easy to recognize and adjust if more advanced configurations are needed. Furthermore, we have implemented several methods for analyzing the output data, and a routine to test the best cut-off values. In our group, CP2K Editor has clearly been of great help when creating input files to the CP2K software package.

U2 - 10.1007/s00894-019-3987-6

DO - 10.1007/s00894-019-3987-6

M3 - Journal article

C2 - 30969377

SN - 1610-2940

VL - 25

SP - 1

EP - 10

JO - Journal of Molecular Modeling

JF - Journal of Molecular Modeling

IS - 5

M1 - 115

ER -

Graphical user interface for an easy and reliable construction of input files to CP2K

Abstract

Adgang til dokumentet

Fingeraftryk

Citationsformater