-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 On 10/15/2010 01:09 AM, Eudes Fileti wrote: > 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!
As I mentioned, in my opinion you just have to insert an if statement, when adding the z-direction of the velocity to the VACF. I will take a look at it at ASAP and report back. Cheers, Flo > 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 > <mailto: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 > <mailto:gmx-users@gromacs.org>> > Message-ID: <4cb7203e.1020...@icp.uni-stuttgart.de > <mailto: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 > <mailto:domm...@icp.uni-stuttgart.de> > Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert > > - -- 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 -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ iEYEARECAAYFAky4VeEACgkQLpNNBb9GiPmOcgCfYF7nV5siAE4YPUs2ymHVTXJm ujwAn13KsvLjlylR0tG3iiuf/ZY5s5jB =Gv0g -----END PGP SIGNATURE----- -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
