Hi dear lammps users:
I use from “fix smd command” to tether one atom in my polymeric chain.
My questions are:
Are “the total force in direction of the pull” and “PMF” global quantity or local?
and
Could I use “fix ave/time” to average values over longer timescales?
and what is your suggestion to access force and PMF values in some of many time step?
Thanks in advance
Xueqing Lu
Hi dear lammps users:
I use from "fix smd command" to tether one atom in my polymeric chain.
My questions are:
Are "the total force in direction of the pull" and "PMF" global quantity or
local?
obviously global.
and
Could I use "fix ave/time" to average values over longer timescales?
that doesn't make sense. the fix will keep moving and typically you
want to sample a specific range. you can get different sampling
through adjusting the steering velocity or doing multiple runs (the
latter is almost always required).
your questions indicate that you have very little experience with this
kind of method, so i strongly recommend to read up on the background
and looks at the referenced publications discussing steered MD and the
conditions (i.e. system and choice of velocity and spring stiffness)
where you get meaningful results.
axel.