[gmx-users] Re, g_rdf
jalemkul at vt.edu
Thu Nov 1 18:35:31 CET 2012
On 11/1/12 12:25 PM, Ali Alizadeh wrote:
> Dear Justin
> These attachments are my rdf,g(r) profiles,
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.
>> Dear All users
>> I have a system that contains water , methane and propane in 240 k and 300
>> 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?
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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