fix viscosity

Dear Friends

I read Muller−Plathe paper but I saw the authors suggest NVE nd NVT ensemble. Can I use “fix viscosity” in NPT ensemble.

If I want to calculate thermal conductivity in EMD I can use compute heat/flux but for viscosity I don’t know any way to run in EMD because fix viscosity calculates the property in NEMD ensemble. Do you know any way?

Would you please help me?

Regards

Nahid

Comments below.

Steve

Dear Friends

I read Muller-Plathe paper but I saw the authors suggest NVE nd NVT
ensemble. Can I use "fix viscosity" in NPT ensemble.

Why would you want to do that? If you haven't equilibrated the pressure
of your system, I don't think you should be measuring its viscosity.

If I want to calculate thermal conductivity in EMD I can use compute
heat/flux but for viscosity I don't know any way to run in EMD because fix
viscosity calculates the property in NEMD ensemble. Do you know any way?

The MP method is inherently NEMD. If you want it via EMD, then
you would have to use another method. See section 4.20 of
the manual for a discussion.