Hello, I am calculating the correlation of rotational and translation dipole moment of ionic liquids. I run the 1 ns simulation and saved the trajectory at 1 fs.
g_current -f md.trr -s md.tpr -n index.ndx -mc I selected "system" group. Here I pasted the initial j(t) vales and the final value is infinity. # This file was created Sun Jul 7 20:51:59 2013 # by the following command: # g_current -f md.trr -s md.tpr -e 10.0 -mc # # g_current is part of G R O M A C S: # # Gallium Rubidium Oxygen Manganese Argon Carbon Silicon # @ title "M\sD\N - current autocorrelation function" @ xaxis label "Time (ps)" @ yaxis label "< M\sD\N (0)\c7\CJ(t) > (e nm/ps)\S2" @TYPE xy # time M_D(0) J(t) acf Integral acf 0.000 -5.20584e-15 0 0.001 -6.97466e-15 -1.42702e-17 0.002 -6.97511e-15 -5.25081e-17 0.003 -6.97474e-15 -9.07484e-17 0.004 -6.97391e-15 -1.28987e-16 Why final value is infinity? If I do autocorrelation function of these values, I get all values 0. Why J(t)values are in range of e-15? 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
