[gmx-users] electron density
jianhuitian at gmail.com
Sat Jan 1 17:28:15 CET 2011
Date: Fri, 31 Dec 2010 19:08:50 -0500
From: "Justin A. Lemkul" <jalemkul at vt.edu>
Subject: Re: [gmx-users] electron density
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Message-ID: <4D1E7092.7060309 at vt.edu>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Jianhui Tian wrote:
> Hi gmx users,
> I tried to calculate both the mass density and electron density for the
> water layer of a membrane simulation. The mass density is 1000 kg/m^3,
> however the electron density I got is smaller than about 0.33 e/A^3. I
> How much smaller?
I got about 0.27 e/A^3.
> am using a CHARMM force field and the CHARMM version of TIP3P water. Am
> I doing anything wrong when calculating the electron density? Thanks a
> Possibly, but without seeing what you used for input, information about
> simulation, etc it's impossible to say.
In the electrons.dat file, I had
OW = 8.834
HW1 = 0.583
HW2 = 0.583
And then used g_density ... -ei electrons.dat -dens electron ...
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