Geometry optimization with lammps

Dear lammps users,

is the following sequence of commands correct in input file to reach an optimized geometry of a system before performing GCMC simulation?

minimize

run

fix nvt

unfix

fix npt

run

I appreciate any advice.

Regards,

Mina

Dear lammps users,

is the following sequence of commands correct in input file to reach an optimized geometry of a system before performing GCMC simulation?

what you describe is a possible protocol for *equilibration*, not to
achieve an *optimal geometry*. there is a significant difference
there.

what is the proper protocol in either case depends *very* much on the
system in question (things are very different for solids, liquids, or
"soft matter" assembled constructs like micelles, or double layers),
how the original geometry is prepared, how far the initial
configuration is away from equilibrium/minimum.

also, not only the sequence of settings matter, also the duration and
for extreme cases, you may have to do multiple cycles of minimization
followed by MD and rinse and repeat.

i suggest you read up on this in your favorite MD text book and have a
discussion with your adviser/supervisor/senior colleagues.

this really isn't a question about LAMMPS but about how to do good
research. people here typically don't have the time (and interest) to
do what is the job of other people's advisers/supervisors/colleagues.

axel.

oh, and it doesn't matter what kind of calculation you do after your
system is equilibrated/minimized. either it is or it isn't.

axel.