20 is hydrogen atom. Sorry its typing mistake. Nilesh
On Fri, May 27, 2011 3:52 am, Vitaly Chaban wrote: >> >> 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 > > > -- 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
