Hello all: I want to create amorphous silica (SiO2) and amorphous hafnia (HfO2) and further combine them to perform annealing, using COMB potential. My doubt is regarding the fix qeq/comb command. The following are the concerns. Do I need to use this fix in conjunction with other fixes while I do the melting, quenching, equilibration, etc.? If that is the case, the computational…

Dear All. I am doing simulation about sodium polyacrylate on montmorillonite surface, without water. When I use NVT ensemble to simulate 0.1ns at 300K, it was running normally for most of the time, but the above error “WARNING: Shake determinant < 0.0 (…/fix_shake.cpp:1742)” occurred in the final stage, I don’t know what caused this, details have been attached. Initial.data (68…

Could someone please give me some hints here? Not sure what is wrong, the manual says that this should work in jupyter provided that lammps is installed with the same python interpreter that anaconda uses, which I tried to do. I am using windows 11 and I also have installed lammps three times, once with the windows executable, once with the wsl guide, and also using the linux…