[gmx-users] Nose-Hoover vs Berendsen vs V-rescale

[Hadi Rahmaninejad]

Hello Gromacs users,

I hope you are well. I am doing a simulation to get the diffusion
coefficient of some gas molecules in a material structure. After
minimization and solvation, I run NVT and then NPT to equilibrate the
system, and then for production again I am running NPT step. My first
question is that which system (NVT vs NPT) is more suitable for diffusion
of gas molecule in a solvent? Second, does this point affect my result
which 'temperature coupling' I am using? I highly appreciate if you can
help me with this.

Warm regards,
Hadi