[gmx-users] Including quadrupole-charge interaction in GROMACS

[Erik Marklund]

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
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-----------------------------------------------
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
erikm at xray.bmc.uu.se
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