[gmx-users] Trajectory sampling

[Alessandro Mattozzi]

Hi all
I am running diffusion simulation. When collecting my penetrant trajectories, shall I use NPT or NVT dynamics? It looks like references are divided about that...
Thank you
Regards

Alessandro Mattozzi
M.Phil., Ph.D. student
Dept. of Fibre and Polymer Technology
Royal Institute of Technology
Stockholm, Sweden
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