Hey all,
My question is regarding the fragment analysis tools of reax package.
I can’t figure out just what are the num and conc files ? what info do they represent and what’s their structure ?
the mol and fra are pretty obvious.
Anyway, does anyone know if there’s any analysis codes \ software for reax bonds output other than the pretty good though basic stuff that’s already in the package?
for example the ability to locate all fragments within some range of atoms (C5 < X < C10) ? or, maybe to give the number of all
fragments with intensity higher than some percentage value ? the ability to do calculations on the fragments , etc…
It looks like the reax package itself is doing quite well, but it lacks a good deal of post-processing tools.
Anyone ?
Thanks in advance !
David