I'm trying to simulate a mixture of rigid bodies and flexible molecules.
I would like to know how the temperature and pressure could be controlled.
After searching the mailing list achieves, I know there are some tricky ways
to do that, e.g. coupling the rigid bodies to a Langevin thermostat or simply
let the rest of the system taking the role as a thermostat.
I still have some questions:
1. Can I use "temp/rescale" or "temp/Berendsen" for thermostatting and
use "Press/Berendsen" for barostatting the rigid body system?
2. Does the total pressure reported by thermo command include the
contributions of rigid body to rigid body interaction and the interaction
between a rigid body and other soft molecules? (Or can this value be regarded
as the true pressure and be compared with experimental data?)
3. How can I control the pressure if the answer for the 1st question is no?
(Or is that possible currently?)
4. How can I thermostat or barostat if I use fix_poems? According to
lammps doc, it seems no way.
I found in the mailing list, some other users have also similar questions. However
the answers are not very clear to me. Considering the decency of lammps, I would
like to recommend some papers (check out the attachments) to the author(s)
which are about the thermostatting or barostatting rigid body systems. They
are physically sound to me. I would like to know if they are worth being implemented