[gmx-users] g_dipoles index file
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
index=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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