I have been trying to set up a LAMMPS simulation using the AMOEBA force field for a while now, but I keep getting errors when trying to run the simulations. At the moment I am just trying to simulate LiTFSI and propylene carbonate. When I try with just 2 Li ions and 2 PC molecules, the simulation runs, but as soon as I try and either increase the system number and size, or try to add TFSI anions, I just get this error: “ERROR: Pair amoeba: 1 multipole settings missing
(src/AMOEBA/amoeba_utils.cpp:277)”.
The number of multipole setting missing also changes depending on how large the system is/how many atoms are present. I am using parameters from a published article for each of my molecules and have also ouble checked them by parametrizing them myself using Poltype2, so I am very perplexed by this error. Does someone know what could cause this?