[gmx-users] Trajectory sampling- NPT or NVT?

Alessandro Mattozzi Alessandro at polymer.kth.se
Wed Jun 7 16:25:49 CEST 2006

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

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