Date: Fri, 31 Dec 2010 19:08:50 -0500 From: "Justin A. Lemkul" <jalem...@vt.edu> Subject: Re: [gmx-users] electron density To: Discussion list for GROMACS users <gmx-users@gromacs.org> Message-ID: <4d1e7092.7060...@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 lot. > > Possibly, but without seeing what you used for input, information about your > simulation, etc it's impossible to say. In the electrons.dat file, I had 2 OW = 8.834 HW1 = 0.583 HW2 = 0.583 And then used g_density ... -ei electrons.dat -dens electron ... -Justin
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