[gmx-users] Happy new year
hshallal at pacific.edu
Sat Jan 1 06:55:18 CET 2011
Hey Gromacs folks,
I hope a happy new year full of lots of successful simulations for everybody.
On Dec 31, 2010, at 4:09 PM, "Justin A. Lemkul" <jalemkul at vt.edu> wrote:
> 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
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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