[gmx-users] g_current

Nilesh Dhumal ndhumal at andrew.cmu.edu
Mon Jul 8 22:31:57 CEST 2013

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?


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