with a PKA velocity of 1097.47 and a timestep of 0.0005 your PKA moves
over 0.5 angstrom per timestep initially. This seems quite a lot to
I would suggest using the dt/reset fix for adaptive timestepping, but
I don't know if that works in conjuntion with fix ave/time.
Can anyone comment on that?
Fix ave/time only triggers on the timestep count,
not on elapsed time, if that is what you are asking.