<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:'times new roman', 'new york', times, serif;font-size:12pt"><div>Hi,</div><div> 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:</div><div>g_dipoles -s -f traj -n index.ndx</div><div>I get an error :</div><div><div>-------------------------------------------------------</div><div>Program g_dipoles_mod_4mpi, VERSION 4.0.5</div><div>Source code file: gmx_dipoles.c, line: 1173</div><div><br></div><div>Fatal error:</div><div>index[1]=197 does not correspond to the first atom of a
molecule</div><div>-------------------------------------------------------</div></div><div><br></div><div>Any help how to get around this will be appreciated.</div><div><br></div><div>Sanku</div><div style="position:fixed"></div>
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