Hi,
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.
Sanku
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