[gmx-users] die-electric constant for water?
spoel at xray.bmc.uu.se
Fri Jul 5 21:20:27 CEST 2002
On Fri, 2002-07-05 at 18:53, Rui Qiao wrote:
> Hi, everyone:
> I am wondering if some of you know what is the accepted value of
> die-electric constant for SPC/E water at 300K? I got about 81 and I heard
> someone saying that they got 71.
depends (a bit) on how you simulate. Convergence and system size should
be carefully checked. I once had 80 (probably lucky, and probably too
high, using RF, see JCP 108, 10220-10230).
It is probably a bit lower in the limit of inifinite systems.
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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