Hi, Erik, Thanks for the information.
Regarding using more than two partial charges to mimic quadrupole explicitly, is there a one-to-one relation between the quadrupole moments and "position and magnitude" of the partial charges? For example, if I would like to include quadrupole moment for carbon in graphene, which has only non-zero Q20 quadrupole component, how should I place partial charges to mimic that quadrupole moment? Any hint or direction for literature is appreciated. Best, Yanbin On Thu, Jun 16, 2011 at 3:24 AM, Erik Marklund <er...@xray.bmc.uu.se> wrote: > Quadrupole interactions are implicit whenever you have a molecule withe > more than two partial charges. You don't have to include it explicitly. > There are, however, multipole expansion techniques to speed up > electrostatics calculations, but that's another story. > > Erik > > 15 jun 2011 kl. 23.45 skrev WU Yanbin: > > > Dear GMXers, > > > > Is there a way in GROMACS to include quadrupole-charge interaction? > > Or is there a standard to way to mimic quadrupole moment using partial > charge? > > > > Thank you. > > > > Best, > > Yanbin > > -- > > 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 > > ----------------------------------------------- > Erik Marklund, PhD student > Dept. of Cell and Molecular Biology, Uppsala University. > Husargatan 3, Box 596, 75124 Uppsala, Sweden > phone: +46 18 471 4537 fax: +46 18 511 755 > er...@xray.bmc.uu.se > http://www2.icm.uu.se/molbio/elflab/index.html >
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