Dear All,
For an exchange during my PhD I need to familiarize myself with LAMMPS to perform ReaxFF calculations using long chain fatty acids to calculate their combustion and pyrolysis pathways.
Could anyone help me get started with some input files, and how to launch these calculations on a cluster?
I am already familiar with Gaussian and GROMACS.
some resources in random order:
- LAMMPS paper:
https://doi.org/10.1016/j.cpc.2021.108171
- LAMMPS documentation:
- LAMMPS youtube classes:
2024 was all developer-related except first one excellent intro.
2023 was a lot more applications-related. i didn’t watch much of it so i’m not sure of all that’s there. It was a full 5 days of talks.
- youtube presentation from reaxff original author:
- reaxff examples in lammps repo:
- my “work-in-progress” called FitSNAP-ReaxFF:
Thanks!