[gmx-users] David, a question about your shell water model.
David van der Spoel
spoel at xray.bmc.uu.se
Tue Apr 26 11:03:49 CEST 2005
On Tue, 2005-04-26 at 16:33 +0800, xieyh at hkusua.hku.hk wrote:
> Dear David:
> After reading your paper "Molecular Dynamics Simulations of water with Novel
> Shell-Model potentials", I am a little not sure about the following thing.
> To a shell particle, a balance of force can be written as: k.r=q.E. However,is
> the electric field E the summation of external and internal field? If yes, in a
> box of water, does the interal field also play an important role in e.g.
> deciding the dipole moment?
External field is due to intermolecular interactions. There are no
intramolecular interactions as you can see from the topology file. The
dipole moment is a result due to the electric field.
> Xie Yinghong
> Hong Kong Univ.
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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