[gmx-users] Re, g_rdf

[Justin Lemkul]

On 11/1/12 12:25 PM, Ali Alizadeh wrote:
> Dear Justin
>
> These attachments are my rdf,g(r) profiles,
>
> http://tb18.trainbit.com/d/8692999884.jpg
>
> http://tb18.trainbit.com/d/6692999884.jpg
>
> http://tb18.trainbit.com/d/9692999884.jpg
>
>

You've got an inhomogeneous system; you can't expect it to behave like a 
homogeneous system.  For a system of pure water, convergence to 1 is expected. 
For a multi-layer system like this one, I don't know what the expected outcome 
is for the RDF.

-Justin

>> Dear All users
>
>> I have a system that contains water , methane and propane in 240 k and 300
> bar,
>
>> My simulation box is rectangular .
>
>> Water film is in middle of my box. Methane and propane is around it.
>
>> My simulation box is symmetric,
>
>> 1- I used g_rdf program for . My result is exotic. My g(r) in profile do
> not reach to ! Why
>
>> 2- I test my number density profiles(from g_density) but they do not
> correct result because when i
>
>> calculate number of my molecules by multiplying volume to average number
> density, i can not take the same number of my particle,
>
>> Where do i mistake?
>
>

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
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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