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
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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