On Thu, 2011-08-18 at 15:44 +0200, Elton Carvalho wrote: > On Mon, Aug 15, 2011 at 11:16 PM, Nilesh Dhumal <ndhu...@andrew.cmu.edu> > wrote: > > Using g_velacc I can calculate the velocity autocorrelation function of a > > group as a vector. > > > > Can I calculate the velocity autocorrelation function as a scalar? >
Actually I do not understand what you are pointing at. The velocity autocorrelation function is a scalar property, as it is the dot product of two vectors. Either I apply the -mol flag or not, two lines are contained in vac.xvg: time vs. c(t) However I think the description is outdated. It is claimed that for the mol flag an index group of molecule numbers is required, but if the a group of atoms is provided, it is split into the correct number of molecules. /Flo > My naïve suggestion would be to take the norm of that vector. > > -- > Elton Carvalho > Tel.: +55 11 3091-6985/6922 > Dept Física dos Materiais e Mecânica > Instituto de Física > Universidade de São Paulo > P.O. Box 66318 - 05314-970 São Paulo-SP, Brazil -- Florian Dommert Dipl. - Phys. Institute for Computational Physics University Stuttgart Pfaffenwaldring 27 70569 Stuttgart EMail: domm...@icp.uni-stuttgart.de Homepage: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert Tel.: +49 - (0)711 - 68563613 Fax.: +49 - (0)711 - 68563658
signature.asc
Description: This is a digitally signed message part
-- 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
