Hi lammps-users,
i am trying to use distanceZ as a collective variable, distanceZ should give the projection of a distance vector on an axis. I give the the main (r) and ref atom (r1), and the axis (e). As in the manual states, I should get (r-r1)*e, but for my configuration (Self -diffusion of Cu) I got pretty bigger values. Does anybody has an idea what I am doing wrong?
Another question: I started a simulation with Cu-adatom on top, there I could see how the adatom move to bridge and then to hollow (nothing new) in 400 iterations, but if I start in hollow stays there, should I variate hillWeight (W = w/dt) or increase iterations?
thanks for your time,
diffusion.data (2.25 KB)
out.colvars.traj (12 KB)
diffusion.colvars (606 Bytes)