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

2006-06-07 Thread Alessandro Mattozzi
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

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

2006-06-07 Thread David van der Spoel
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

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

2006-06-07 Thread Alessandro Mattozzi
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