[gmx-users] Happy new year

[Hassan Shallal]

Hey Gromacs folks,

I hope a happy new year full of lots of successful simulations for everybody.

Hassan

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
> 
> -- 
> ========================================
> 
> 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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