> > Hello, > > I have calculated the velocity autocorrelation function of OH bond > in glucose molecule. For this calculation I modified the index file. The > modified part is pasted below. > > [ O10 ] > 10 20 > > 10 is oxygen no. and 20 is oxygen. > > I used following command to calculate the velocity autocorrelation function. > > g_velacc -f 6.trr -s 6.tpr -n index.ndx -e 100 -nonormalize -o > > > My question is how does the prog. calculate the velocity autocorrlation > function. > > Does is subtract the velocity of hydrogen from oxygen and then calculate > the autocorrelation function?
The program acts as if your hydrogen and oxygen are identical atoms. -- Dr. Vitaly V. Chaban, Department of Chemistry University of Rochester, Rochester, New York 14627-0216 -- 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
