[lammps-users] MMFF94 / Buffered-14-7 pairpotential

dear lammps users,

i am interested in using the MMFF94 forcefield by Tom Halgren with lammps.
[Thomas A. Halgren, J. Comput. Chem., 17, 490-519 (1996) and follow up papers]
all the potential terms should be available with the classII terms. however,
the special vdW term used in MMFF94, namely the buffered-14-7 potential is

judging from the sources of the different pair potential classes and the
documentation i think it should not be too difficult to implement this.
however, i am new to the code and therefore i dare asking the following:

- there was no mentioning of the forcefield, "halgren" or the potential in the
archives, but there might be someone out there who did this already (which
would save a lot of time for me, if the one would be willing to share :-).
anyone implemented buff-14-7 already?

- if not, maybe someone -probably more experineced in extending lammps- is
also interested in this? i am willing to do it but might need some help
eventually? so please let me know offlist.

thanks for your patience.

greetings from bochum


I don't know of anyone who has worked on this.
You could look at the pair_lj_class2 potential
files in LAMMPS which implement the LJ 96
potential for class 2 - so a modification of
those could do 14/7.