Welcome to atomistica.online
ONLINE molecular modeling platform and resources for atomistic calculations
Welcome to atomistica.online. Currently, atomistica.online contains following tools:
- ORCA input generator
- PSI4 input generator (in initial stage of development)
- Output analyzer (in initial stage of development)
- ADME calculator
- Birch-Murnaghan equation of state fitter (in initial stage of development)
- DEtonation PROperties (DEPRO) calculator
- Online xTB calculatorÂ
- Online MOPAC calculator
- Desktop program for running and monitoring ORCA calculations (available for Windows and Linux)
- Online SHERMO calculator
- Online RDG calculator
- Online TDOS and PDOS plotter
The main atomistica.online application containing tools for generating input files, analyzis of output files, generation of conformers, calculation of ADME and detonation properties, etc
Online applications for running semiempirical calculations with xtb and MOPAC2016 programs and for calculating thermodynamic properties with SHERMO program
NEW TOOL – Desktop ORCA job launcher and monitoring tool (version 1.10)
Paper about atomistica.online has been published in “Molecular Simulation” journal. If you use tools of atomistica.online for your teaching or research, please cite that paper:
Stevan Armaković and Sanja J. Armaković
ATOMISTICA.ONLINE – WEB APPLICATION FOR GENERATING INPUT FILES FOR ORCA MOLECULAR MODELING PACKAGE MADE WITH THE ANVIL PLATFORM
Molecular Simulation, 49 (1) (2023), 117 – 123, DOI: 10.1080/08927022.2022.2126865
Download citation as .ris file (right click – save link as)
By citing this paper you support this project and enable further development.
Also, please consider supporting this project through Patreon
If you have questions or comments, feel free to contact us: stevan.armakovic@gmail.com