Dear lammps community,
What is the reason for this cutoff being limited to the pairwise cutoff? I’d like an analysis over a larger distance using the SW potential.
If I modify this compute by commenting out the line beginning with:
else if (sqrt(cutsq) > force->pair->cutforce)
it should allow me to enter a larger cutoff. If I do this and use a larger cutoff than the pairwise would it continue to function correctly?
Dear lammps community,
What is the reason for this cutoff being limited to the pairwise cutoff? I’d like an analysis over a larger distance using the SW potential.
because the compute re-uses the neighbor list from the pair style.
If I modify this compute by commenting out the line beginning with:
else if (sqrt(cutsq) > force->pair->cutforce)
it should allow me to enter a larger cutoff. If I do this and use a larger cutoff than the pairwise would it continue to function correctly?
no. the best way to go about this is to record a trajectory and then set up a fake calculation with a pair style where you can choose the cutoff freely (but set the interaction to zero) and use the rerun command to post-process/analyze your original trajectory.
axel.