TY  - JOUR
TI  - Online and desktop graphical user interfaces for xtb programme from atomistica.online platform
AU  - Armaković, Stevan
AU  - Armaković, Sanja J.
T2  - Molecular Simulation
AB  - In this paper, we introduce our development of both online and desktop graphical user interfaces (GUIs) for the xtb programme to enhance accessibility and user-friendliness. The field of molecular modelling has been profoundly transformed by the advent of modern semiempirical calculations, with the xtb programme from Prof. Stefan Grimme's group emerging as an exceptionally powerful tool in this domain. xtb programme operates through a command prompt interface, necessitating a certain level of technical proficiency from its users. The need to use a command prompt might be repealing for some users, such as beginners or users who are not dedicated to computational techniques. This was the primary motivation to develop GUIs for this programme, considering that experienced molecular modellers would also appreciate a user-friendly GUI application that helps them automate their modelling tasks. The online GUI represents a significant leap forward, allowing users to execute xtb calculations directly from their web browsers. Complementing the online version, our desktop GUI extends the functionalities available to users, harnessing the more extensive capabilities of the xtb programme. As all other tools of atomistica.online project, xtb GUIs are freely available at the project's official website – https://atomistica.online.
DA  - 2024/06/12/
PY  - 2024
DO  - 10.1080/08927022.2024.2329736
DP  - Taylor and Francis+NEJM
VL  - 50
IS  - 7-9
SP  - 560
EP  - 570
SN  - 0892-7022
UR  - https://doi.org/10.1080/08927022.2024.2329736
Y2  - 2024/05/04/09:18:30
L1  - files/1304/Armaković and Armaković - 2024 - Online and desktop graphical user interfaces for x.pdf
KW  - GFN-FF
KW  - GFN2-xtb
KW  - molecular dynamics
KW  - Molecular modelling
KW  - semiempirical calculations
ER  -