On Wed, 2011-06-01 at 23:37 +0200, Thomas Koller wrote: > Hello, > > I calculate the viscosity with g_energy using option -vis (Gromacs > 4.0.7): > > g_energy -f file.trr -s file.tpr -vis visc.xvg > > Why do I get viscosity values only until the half of the simulation > time?
This results from the method an autocorrelation function is averaged. For an average that is unbiased you need the same number of samples for every time step. You achieve this by shifting the choice of the value for t=0 through the trajectory. The maximal length of the average you can achieve with this is exactly half the simulation time. /Flo > > Thomas > > > -- > gmx-users mailing list [email protected] > 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 [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- Florian Dommert Dipl. - Phys. Institute for Computational Physics University Stuttgart Pfaffenwaldring 27 70569 Stuttgart EMail: [email protected] Homepage: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert Tel.: +49 - (0)711 - 68563613 Fax.: +49 - (0)711 - 68563658
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