Hi all - FYI, we added a new fix controller command
which can be used to guide a LAMMPS simulation
to a desired target. It’s general in the sense
that you just need a quantity you can monitor,
a target value for that quantity, and some other
setting you can adjust that should push the
monitored value towards the target. The new
command does this with variables defined in your
script.
A good example is keeping a two-phase simulation
(liquid/solid interface) stable so you can hone
in on a melting temperature. You monitor the
potential energy of the system, choose a target
where the system is half liquid/half solid, and
use a thermostat target Temp as the controller.
Another example is adjusting the position of a wall
(piston) to hold a non-periodic system at a desired
pressure.
We’re hopeful other creative people (like you!)
might devise other uses for the new fix. Any
command that uses a variable as input is a candidate
controller.
Thanks to Aidan for adding this capability.
Steve