Hi,
I’m trying to run a simulation and thermostat a fixed region in space so that if an atom exits this region it will belong to another region and be thermostatted accordingly. I am having trouble doing this. Whenever the atoms exit the region they carry on being thermostatted as though they haven’t left their region. Is there a way to do this in LAMMPS.
Thanks,
Al-Moatasem El-Sayed
Hi,
I'm trying to run a simulation and thermostat a fixed region in space so
that if an atom exits this region it will belong to another region and be
thermostatted accordingly. I am having trouble doing this. Whenever the
atoms exit the region they carry on being thermostatted as though they
haven't left their region. Is there a way to do this in LAMMPS.
thermostats operate on groups not regions
and groups don't change the number of members
unless they are explicitly changed. that holds true
even if the group was defined based on a region.
so you have to either delete and redefine the group
regularly during the simulaltion or write your own
region based thermostat.
cheers,
axel.
See compute temp/region. If you assign that to
a thermostat, then it will thermostat atoms that
are both in the group and in the region.
See Section 4.16 of the manual for an overview.
Steve