On Fri, 2012-05-18 at 09:49 -0700, Milinda Samaraweera wrote: > Hi Guys > > > Could you please explain to me how to use the g_dipole method to > calculate the dipole moment of a Solute in a solvent. >
Hi, there has just recently been a discussion on this mailing list. Actually you need just an indexfile that contains a group with the solute atoms. Then you just have to choose this group when you execute g_dipoles. However, you have to check the force field, how the partial charges have been parametrised in order to consider the correct electronic polarization. Furthermore, if the solute is charged, there is no unique dipole moment defined, because it will depend on the choice of the origin. In g_dipoles, the COM is chosen as the reference system, if a molecule is charged. /Flo > > Thanks alot > > Milinda Samaraweera > University of Connecticut > Department of Chemistry > 55 N Eagleville road > unit 3060 > Storrs CT > USA > -- > gmx-users mailing list [email protected] > 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 [email protected]. > 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: [email protected] Homepage: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert Tel.: +49 - (0)711 - 68563613 Fax.: +49 - (0)711 - 68563658
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