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! Bests eef _______________________________________ 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 <domm...@icp.uni-stuttgart.de> > Subject: Re: [gmx-users] Re: g_velacc problem (Florian Dommert) > To: Discussion list for GROMACS users <gmx-users@gromacs.org> > Message-ID: <4cb7203e.1020...@icp.uni-stuttgart.de> > Content-Type: text/plain; charset=ISO-8859-1 > > -----BEGIN PGP SIGNED MESSAGE----- > Hash: SHA1 > > 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: domm...@icp.uni-stuttgart.de > Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert > >
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