[gmx-users] how to include free electron in the simulation?

David van der Spoel spoel at xray.bmc.uu.se
Thu Apr 1 08:51:01 CEST 2004

On Thu, 2004-04-01 at 02:08, Jun Qian wrote:
> hey, I am doing MD simulation about electron traveling in the water,
> and whole system is under a strong electrical field.
> Now it has no problem in MD simulation of water molecule under electrical
> field, but how to add free electron there and to see the motion of
> electron?
If you just have a single electron you can add it as a classical
particle, but of course it isn't a classical particle, at least not at
low energy. You should also devise a repulsive potential that avoids it
from being sucked into a Hydrogen atom.

> Thank you a million!
> Jun
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David van der Spoel, PhD, Assist. 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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