Hi,
I am trying to edit some values in reaxff_general library file. What does different columns in bonds/angles etc represent. Are they sigma, pi or doublepi bond order and in which order?
In short I require the format used in gulp.
Any help will be appreciated.
Did you look up the commands in help text that comes with the code and is at the website? This lists the order of the parameters and what they correspond to in Adri’s original naming.
You can also look at the utility code that comes with the source code distribution that converts the original ReaxFF format to that used by GULP.