[lammps-users] thermostating with multiple biases

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1

Dear all,

I'm currently working on out-of-thermal-equilibrium liquid systems,
and in this context I would be very interested by the possibility to
combine various biases for a given thermostating fix. In particular
I'm thinking of compute temp/region and compute temp/com. Namely I
whish to thermostat only the atoms in a given region of the system
*and* remove their center of mass velocity.

Before I try to modify lammps code myself (I'm not sure what I'm
looking for is so easy to implement), I was wondering if this kind of
functionality could interest someone else, and if this was something
that may appear in lammps at one point...

Best regards,
Laurent

2

Hello Laurent. The AtC package can do part of what you want, but at present we do not remove the center of mass velocity. We have run cases where this is small (that seems to be the most common case for normal displacements at STP) and it seems to work then. If you're interested, there are notes describing the package and links to the relevant literature on the lammps documentation page:

http://lammps.sandia.gov/doc/fix_atc.html

There are also some examples in the package.
best,
Jeremy