On Thu, 2011-03-31 at 18:03 -0700, Sanku M wrote: > Hi, > 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. > Sanku > >
If you have a charged molecule the dipole moment is not unique, so you have to choose a reference point and this can be done by subtracting the net charge at this point. Write down the formula and rearange the terms and you will clearly see, what I mean. Cheers, Flo > > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- Florian Dommert Dipl. - Phys. Institute for Computational Physics University Stuttgart Pfaffenwaldring 27 70569 Stuttgart EMail: domm...@icp.uni-stuttgart.de Homepage: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert Tel.: +49 - (0)711 - 68563613 Fax.: +49 - (0)711 - 68563658
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