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?
--
========================================
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
========================================
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
