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? I am using gromacs version 4.0.7. Thanks Nilesh -- 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
