Dear Developers,

First of all I want to thank you a lot for this amazing and handy tool! I would love it if more forcefields like GAFF, CGenFF or OPLS would also be supported! But now to my question:

I am studying the adsorption of pharmaceuticals in zeolites and use the Dreiding Forcefield for the pharmaceuticals.

Upon inspecting the generated LAMMPS file I found that the pair coefficients (especially the distance) differ from the ones published by Mayo et al. in the original Dreiding paper.

For example the pair coefficient for a C_3 in the generated file is 0.095100 kcal/mol and 3.47299 Angström, while in the original paper it is also 0.095100 kcal/mol but 3.8983 Angström.

Do you know whrer this deviation comes from and could you show the source of the parameters that you implemented?

Thanks a lot in advance and again thanks for this handy tool!

Jakob