[gmx-users] dipole moment of a charged peptide

Sanku M msanku65 at yahoo.com
Fri Apr 1 03:03:00 CEST 2011

   I have a long-chain peptide which has a net charge of  +5 . I was wondering 
whether the g_dipole will give any reasonable dipole moment for a molecule with 
a net charge. Is there any suggestion I should follow regarding calculation of 
dipole-moment of a charged molecule .
 I found that in the manual it is mentioned that 'For molecules with a net 
charge, the net charge is subtracted atcenter of mass of the molecule.'.  I did 
not understand what it means. I am using gromacs-4.0.7.

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