INTRODUCTION
This is a web-based implementation for visualisation and analysis of trajectories. Molecular dynamics in small organic systems is a good choice for a quick insight in possible reaction pathways. Emergence of
xtb coupled with Grimme's GFN-1 and GFN-2 methods, allows on the fly isomer analysis using
CREST driver program, but also enables simulations of reactions on different temperatures.
This software is predominatelly for fast overview of generated constitutional isomers in the analysed trajectories.
In the title example, MD simulation of N-centered radical of methyl N-hexylcarbamate (CAS 22139-32-8) is run using xtb and GFN-2 method (hmass=2, shake=0).
Example trajectory with 40000 points (60 MB) can be found
here. Smaller version (1.5 MB) with 1000 points is
here.
CREDITS
This software was developed by
Davor Šakić and Gabrijel Zubčić. Help from Valerije Vrček (discussion and testing) is greatly appreciated.
Funding:
HrZZ,
LIGHT-N-RING, 2022.
Institution:
University of Zagreb, Faculty of Pharmacy and Biochemistry
DISCLAIMER
The software and results are provided "AS IS", without warranty of any kind, express or implied. In no event shall the authors or copyright holders be liable for any claim, damages or other liability. Good luck!
