> Message: 2 > Date: Wed, 22 Sep 2010 12:07:27 -0600 > From: Paymon Pirzadeh <ppirz...@ucalgary.ca> > Subject: [gmx-users] rotational correlation function > To: gmx-users@gromacs.org > Message-ID: <1285178847.11669.66.ca...@paymon-desktop> > Content-Type: text/plain > > Hello, > Imagine if the total correlation function of a protein could be > factorized into rotational and internal portions: > Ctot(t)=Crot(t)*Cint(t). With which commands I can calculate the Ctot(t) > and with which I can get the Crot(t)? Does g_rotacf produce the Crot(t)? > What does the g_rms -fit do? I am confused on how I can use gromacs > commands on my output files. Sorry for mass of e-mails. > > Paymon
Hey, Paymon - Do you mean the correlation function of the velocity (VACF)? Why not to use g_velacc and g_rotacf for translational and rotational VACFs? I suppose, your molecule is rigid (enough) for rotational velocoty to make sense. -- Dr. Vitaly V. Chaban Department of Chemistry University of Rochester Rochester, NY 14627-0216 United States of America -- 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
