Dear Lammps Community,
It was said that I need to couple a time integration fix if I want to update the position after the temp/berendsen fix.
What is the correct command for it ?
Is it something like this ?
fix 1 all temp/berendsen 300.0 300.0 100.0
fix 2 all nve
timestep 0.1
run 1000
Thanks,
Erik Winardi
Dear Lammps Community,
It was said that I need to couple a time integration fix if I want to update
the position after the temp/berendsen fix.
What is the correct command for it ?
why don't you just look it up in the documentation?
e.g. here: LAMMPS Molecular Dynamics Simulator
there is also information in the fix berendsen documentation.
axel.
I did search and read all of those document but I am just not sure the sequence I should call it.
I just want to make sure that my sequence is right.
fix 1 all temp/berendsen 300.0 300.0 100.0
fix 2 all nve
timestep 0.1
run 1000
Thanks,
Erik
I did search and read all of those document but I am just not sure the
sequence I should call it.
I just want to make sure that my sequence is right.
the only way to make sure is to try yourself.
just do a quick test run with the two fixes in
different order and check whether you see
a difference. that has much more certainty
than having some person that you never met
and you don't know give your input his blessing.
as a researcher, you have to convince yourself
that you are doing the right thing, and soon
enough you'll be doing things for which nobody
knows the answer (or else it would not be
research), and what would you do then?
now, if you have good reason to believe it
should (not) matter, but it does not (or it does)
that this would be worth discussing here.
cheers,
axel.