[gmx-users] g_dipoles index file

ram ram ram.gmx at gmail.com
Wed Sep 17 16:40:15 CEST 2008


I am trying to calculate the N-H dipole autocorrelation function of my
protein using g_dipoles. The mentioned the atom numbers of these two in my
index file. I have given the following command:

g_dipoles -f md_minim_traj.trr -s MD_1BA4.tpr -P 2 -corr mol -c
dipo_corr.xvg -b 0000 -e 1000 -n NH.ndx

The output is the following:

Program g_dipoles, VERSION 3.3.1
Source code file: gmx_dipoles.c, line: 1014

Fatal error:
index[1]=18 does not correspond to the first atom of a molecule

Here the atom numbers I have defined in the index file are 18 and 19.

What is the problem in defining the index file ?

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