[gmx-users] Re: Re: Re: g_velacc problem (Florian Dommert)
fileti at gmail.com
Fri Oct 15 01:09:44 CEST 2010
Dear Florian, thanks again.
I have worked with confined systems, where motion
in a given direction/plane is preferred. The accuracy of the MSD
approach for calculating the diffusion coefficient has been
questioned for this my system. So I need to calculate
D via VACF. Considering my limited abilities to programming
I wonder if it would be possible to you send me more
details about the changes that I should implement the program.
Any help will be very useful!
Eudes Eterno Fileti
Física da Matéria Condensada
Simulação Computacional de Nano-estruturas via Dinâmica Molecular
> Message: 1
> Date: Thu, 14 Oct 2010 17:22:38 +0200
> From: Florian Dommert <dommert at icp.uni-stuttgart.de>
> Subject: Re: [gmx-users] Re: g_velacc problem (Florian Dommert)
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID: <4CB7203E.1020307 at icp.uni-stuttgart.de>
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> On 10/14/2010 04:41 PM, Eudes Fileti wrote:
> > Dear Florian, thanks for the help. I wonder just one more thing.
> > Is it possible to obtain the lateral diffusion coefficient in a specific
> > plane (say xy)
> > using g_velacc? Or it is only possible with g_msd?
> I am not sure, but the MSD is nothing else than the integrated VACF, so
> if you modify the code correspondingly it should work. The modification
> shouldn't be that hard, because you just have to prevent summing up a
> certain direction of the velocity.
> > Bests
> > eef
> > _______________________________________
> > Eudes Eterno Fileti
> > Física da Matéria Condensada
> > Simulação Computacional de Nano-estruturas via Dinâmica Molecular
> - --
> Florian Dommert
> Institute for Computational Physics
> University Stuttgart
> Pfaffenwaldring 27
> 70569 Stuttgart
> Phone: +49(0)711/685-6-3613
> Fax: +49-(0)711/685-6-3658
> EMail: dommert at icp.uni-stuttgart.de
> Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert
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