I am running a simulation where I want to calculate the electric field experienced by each atom. So I am using the compute efield/atom command from the dielectric package. This results in an error “Compute efield/atom not supported by pair style (src/DIELECTRIC/compute_efield_atom.cpp:104)” for coul/debye pair style. How can I get rid of this error while using the same pair style a…

Hi everyone, I was reading the fix deform command on lammps, and is quite clear. nevertheless, I have a question regarding the “delta” parameter: for instance (a extract of the code): units metal … timestep 0.01 … fix 3 all deform 1000 xy delta 4.1 units box run 100000 Will perform a change on the tilt factor “xy” every 1000 steps up…

Continuing the discussion from [lammps-users] difficulty using molecule command to add a molecule: Hello, I have been trying to resolve an issue similar to that in the link above - with all extra types, bonds, angles, dihedrals added. The molecule I am trying to add has 40 atoms, 40 bonds, 76 angles, and 96 dihedrals. I tried giving different numbers to the extra/special/per/atom…

Dear LAMMPS users and developers, I am trying to apply forces to particles based on an external potential (some V(x,y,z)) that is defined on a discrete grid. Is this possible to read in a potential from a file or something like that? Or read in a force (again, defined on a discrete grid)? I know that fix addforce can apply a force based on some analytical function of space and ti…