Subject: Re: [gmx-users] Trajectory sampling- NPT or NVT?
Alessandro Mattozzi wrote:
> 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...
doesn't matter as
Alessandro Mattozzi wrote:
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...
doesn't matter as long as you make clear what and how you do it. results
will differ slightly as w
Title: Trajectory sampling- NPT or NVT?
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 Pol
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