Following up with a previous post, I am preparing a simulation in which I am replacing
pair_style lj/cut/coul/long
with
pair_style hybrid/overlay lj/smooth coul/long
My understanding from the documentation is that if you use hybrid/overlay, the user must specify all cross-interaction terms explicitly.
I use moltemplate to prepare the input files, and in the process of building my system I am using the OPLS file distributed with moltemplate which contains over 900 atom (or united atom) types. When I specify the cross-interactions for the 8 or so atom types that I am using in my simulation, lammps then wonders where the interaction terms are for the remaining 800+ atom types. I know this from including info coeffs
in the script and seeing an enormous output in the .out file containing every cross-interaction pair for all 900 atoms where each one is marked “not set” and from receiving the error “All pair coeffs are not set (…/pair.cpp:232)”.
My question is this: Is there a way to tell lammps that I only want to look at the coefficients for those 8 or so atoms that I am using without having to go into the data file or moltemplate oplsaa.lt file and remove all of the unused atom types?
Not a deal-breaker if I have to specify each pairwise term… but it would save a little time if I didn’t.
The output file is a bit large, so I have not attached it here. I have however included my in.settings file where you can see I have specified the cross-wise terms manually as well as the oplsaa.lt file distributed with moltemplate.
Kind regards,
Sean
polysystemNEW.in.settings (79.5 KB)
oplsaaAJ.lt (572.0 KB)