[gmx-users] A question about the dilectric constant of water
spoel at xray.bmc.uu.se
Wed Apr 21 20:44:01 CEST 2004
On Wed, 2004-04-21 at 20:25, Jun Qian wrote:
> hi,all! I am new gromacs user. I used gromacs with SPC water model(216
> molecules) and nothing else in the simulation object. Without electric
> field, dilectric constant is equal to 3.8 after about 200ps. When An
> electric field 1 V/nm was applied, dielectric constant of water is 3.7
> after 200ps. Both 3.8 and 3.7 are much smaller than real water dielectric
> contant 80.
> Anybody has any idea, thank you in advance!
you need to apply a reaction field or use PME. Check manual and some
literature. There are tons of papers on this stuff.
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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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