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.
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