[gmx-users] g_rdf calculations for monolayer
spoel at xray.bmc.uu.se
Sun Aug 21 11:20:49 CEST 2005
On Sun, 2005-08-21 at 01:04 -0700, Sriprajak Krongsuk wrote:
> Dear Users
> I have some problem about g_rdf calculation for monolayer system.
> My system is porphyrazine monolayer at air-water interface. I tried to
> calculate the rdf for water around the center of mass of porphyrazine,
> but the result is still not nomalized. I mean it does not goes to 1 at
> the long distance.
> My questions are that
> (1) Can I use g_rdf for calculating such a system
> (2) If I can, how should I do to get normalized rdf?
problem is that your system is not homogeneous. If you can come up with
the equation how to do the normalization it can be implemented.
> Best wish,
> Mr. Sriprajak Krongsuk
> Physics Department
> Faculty of Science
> Mahidol University
> Bangkok, Thailand 10400
> E-Mail: sriprajak at hotmail.com
> sprajakk at yahoo.com
> Tel. 01-2620095
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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
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