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

[Alessandro Mattozzi]

Thank you!

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



-----Original Message-----
From: gmx-users-bounces at gromacs.org on behalf of David van der Spoel
Sent: Wed 6/7/2006 4:30 PM
To: Discussion list for GROMACS users
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 long as you make clear what and how you do it. results 
will differ slightly as well.

> 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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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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