I’m running Brownian dynamics style simulation of crosslinked polymer chains applying displacements via fix move to specific atoms at the boundaries. I’m trying to compute the work through the network using simple outputs of forces/atom and displacement/atom in my dump files. However, during a sanity check, when applying no displacement and holding the boundary particles in place, I noticed that this work rose more or less linearly throughout the simulation even though no external displacement was imposed.
I’m using fix nve/limit and fix langevin to simulate Brownian dynamics, and I suspect that the thermal force term used by fix langevin is being included in the forces/atom in the dump file resulting in the monotonic increase in work over a passive simulation. Is there any way to exclude this and collect only the forces from the Langevin damping, the pairwise potentials, the bond potentials, and angular potentials I’ve implemented?