Hybrid lammps functional

We succeeded in implementing a hybrid potential for a functionalized CNT, airebo for the nano-tube and class2 for the functional group. The secret lay in defining the sp3 carbon on the nano-tube to be a sp2 carbon atom, this however should not cause a problem as airebo is perfectly equipped to handle diamond(sp3) and CNT(sp2) atoms.

Besides another imp. fact that was ignored earlier was declaring the airebo params as 'NULL' for the atoms not being modeled by airebo. We had numerous problems owing to mis-formatting of the data file.

We must still look for breakable bond parameters for the polymer.

airebo lammps real units

I had a hard time looking for the 'real' units version of AIREBO in lammps, so i made one myself and its available for all at https://sites.google.com/site/mechapple1501/pages/CH.airebo_real?attredirects=0&d=1

Cheers

Back with functionalised CNTs

Its been quite a while but its never too late to resume.

I've been trying to simulate a CNT with airebo and LAMMPS. Got an unstable system for atom_style molecular. So i changed it to atomic and (whoopie!) got a stable one. I still have to figure out how i should use airebo in a hybrid scheme.

Besides, the potential database provided by Medea Lammps isn't helping much at all. It seems to be missing some basic parameters. Until i can sort them out, i will have to use free LAMMPS. Luckily, i found a peptide example in the lammps folder which contained params for a lot of organic bonds. I guess I'll have to use that.