Hi,
The ReaxFF potential is reported to reproduce stable graphite, diamond and carbon nanotube structures and even the formation of carbon-nanotube-like species*. I'm seeing different results when I compare AI-REBO and ReaxFF calculations for a (10,0) carbon nanotube. The configuration is stable for AI-REBO but explodes under ReaxFF. My question is: Is there something wrong with my input script or configuration file?
Attached to this email is a zip file, "ReaxFF-AI-REBO test.zip", containing the following files:
"in.script.txt" - Input script contains commented/un-commented Reax/AI-REBO sections
"1PristineCNT(ReaxFF | AI-REBO)" - Configuration files for Reax/AI-REBO
"out.script.txt(ReaxFF | AI-REBO)" - Output files from Reax/AI-REBO runs
Reax/AI-REBO potential files
Thanks for you help!
Nicholas J. Lee
*http://pubs.acs.org/doi/abs/10.1021/jp046244d
www.wag.caltech.edu/home/duin/FFgroup/Dirt.ppt
ReaxFF-AI-REBO test.zip (54.7 KB)