I want to get the force field from publications "ReaxFF: A Reactive Force Field for Hydrocarbons, Adri C. T. van Duin, Siddharth Dasgupta, Francois Lorant, and William A. Goddard, 2001" DOI:10.1021/jp004368u.
I just want to get the force field from that publication which I can use directly for my LAMMPS simulations. I have read many papers in which people are using force field from this publication for their lammps simulations but they have not given force field file in their supporting information. If anyone can help me in providing force field file of the above publication.
Hi
You might want to consider this one: https://www.ctcms.nist.gov/potentials/system/C-H-O/
If it is not suitable for your work then you can contact the authors directly, I previously did and they provided the required files. Note that all these files are in lammps real units.
Hello Dheeraj,
Concerning your question, maybe you know resources about ReaxFF
1) Reactive Molecular Dynamics Simulations with LAMMPS
https://www.osti.gov/servlets/purl/1331412
2) LAMMPS Tutorial, Tuesday AM
https://www.osti.gov/servlets/purl/1377717
I will review more in detail the article mentioned, seek to respond to your question
https://pubs.acs.org/doi/10.1021/jp004368u
Greetings.
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Materials Science
- Materials
- Polymers