[gmx-users] electron density

Justin A. Lemkul jalemkul at vt.edu
Sat Jan 1 01:08:50 CET 2011

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?

> 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.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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