[lammps-users] DPD and ensembles

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1

Dear LAMMPS users:

I am a bit confused about the DPD simulation. Basically, DPD itself has the dissipative and random forces

as a thermoset maintaining a NVT ensemble. Does this means that no fix NVT command required for a DPD

simulation at constant temperature and volume? But without any fix command, the system seems frozen.

Any other comments on the relation between DPD simulation and various ensembles such as NVT, NPT are

also welcome.

Thanks in advance!

best,

2

As far as I know the DPD pair style computes the DPD forces (conservative,
dissipative, and random part), but you still need a fix to integrate the
equations of motions using those forces. Since a random force has already
been computed you may not want to use a NVT fix for this, I would just use
the NVE integrator.

Hope this helps,

  Lutz

3

Lutz is correct - use fix nve with pair_style dpd. The pair style
by itself does no time integration, same as any other pair style.

Steve