Recently， i am doing some research about NH3 using ReaxFF. But every time i calculate, i get an error, as shown in the picture below. I do not know what is wrong. Thanks for your valuable advice.
NH3.data (19.1 KB)
in.zeo (1.29 KB)
ffield.reax (26.5 KB)
please look closely at your input data, and learn how ReaxFF works, so you can use it correctly. the first line of your force field file says:
Reactive MD-force field: H/O/Si/Al/Cu. Psofogiannakis et al. January 2015
how can you expect this to work on NH3???
ReaxFF force field parameter sets are very specific to the kind of system they are parameterized for and thus not very transferable. also, even if there are entries for elements your system has, it may not mean, that those can be used. they may just been left over from a previous parameterization attempt and not adjusted for the target system(s), if those elements are not part of those target compounds or simply bogus.