Question About Fix Rigid

Dear LAMMPS users,

I want to perform a simulation with rigid and non-rigid molecules. The bulk of my system is made of non-rigid molecules (LIQUID). The rigid part is made just of one molecule (RIGIDMOL).
I want to know, if using an npt ensemble for the non-rigid molecules, the atom-coordinates of the rigid part will be rescaled or not?

This is my code :

neigh_modify exclude molecule/intra RIGIDMOL
fix RigidMol RIGIDMOL rigid/small molecule
fix Liquid LIQUID npt temp 300.0 300.0 100.0 iso 1.0 1.0 100.0

Thank you in advance.

Angelo

Dear LAMMPS users,

I want to perform a simulation with rigid and non-rigid molecules. The bulk of my system is made of non-rigid molecules (LIQUID). The rigid part is made just of one molecule (RIGIDMOL).
I want to know, if using an npt ensemble for the non-rigid molecules, the atom-coordinates of the rigid part will be rescaled or not?

why depend on somebody else's say-so, if you can just monitor the
geometry of your rigid molecule (e.g. a bunch of distances) from the
trajectory file, and then know for certain.
please also take note of some detailed discussion of the dilate
keyword in the npt docs and the handling of positions and geometries.

axel.

p.s.: if you have just one rigid object, using fix rigid/small is
overkill; it is an optimization for having *many* small rigid objects.
plain fix rigid should be more efficient.

The fix rigid doc page also has a section
discussing simulation of hybrid systems,
meaning rigid and non-rigid molecules.

Steve