[gmx-users] Re: g_velacc problem (Florian Dommert)

[Florian Dommert]

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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.

/Flo

> Bests
> eef
> _______________________________________
> Eudes Eterno Fileti
> Física da Matéria Condensada
> Simulação Computacional de Nano-estruturas via Dinâmica Molecular
> 
> 
> 
> 


- -- 
Florian Dommert
Dipl.-Phys.

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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