[gmx-users] g_dipoles and index file

Sanku M msanku65 at yahoo.com
Thu Apr 21 01:15:22 CEST 2011

  I was trying to calculate the dipole moment of part of my peptide. In other 
words, if I have a 10-residue peptide, I was interested in calculating the 
dipole-moment contribution of the backbone. So, I made an index file which have 
a group containing backbone atoms. But, if I try to use g_dipoles to get the 
dipole moment contribution from the backbone atoms, using following command:
g_dipoles  -s  -f  traj -n index.ndx
I get an error :
Program g_dipoles_mod_4mpi, VERSION 4.0.5
Source code file: gmx_dipoles.c, line: 1173

Fatal error:
index[1]=197 does not correspond to the first atom of a molecule

Any help how to get around this will be appreciated.

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