On 4/01/2012 7:12 PM, Kiwoong Kim wrote:
Dear members of gromacs
I have several questions.
I have been working on the diffusion problem (diffusing particles
diffuse into the zeolite).
Although I have successfully obtained the output file, there are
problems for analyzing it.
My questions are
1) I have to calculate diffusion coefficient using g_msd. To my
knowledge, the directional diffusion coefficient can be acquired by
-type -z (for example).
I doubt that "-z" is an acceptable argument. Use "z".
But, it seems that the plot of MSD using g_msd is the result of 3
dimensionally averaged MSD but not z direction.
How can I produce the MSD graph which has only uni-directional
information. (ignore x, y displacement. only account for z-directional
displacement)
2) There are 20-30 particles as diffusing particles. g_msd, of course,
compute the averaged MSD for whole particles. Is it true??
Then, how can I obtain the MSD graph for only single particle ??
g_msd will work on whatever set of atoms you choose. You may wish to
make some custom index groups.
3) in mdp file, there is option for periodic_molecules. I couldn't
understant how it is working.
In my system ( assumed to be infinite zeolite), do I have to set the
periodic_molecules = yes ???
Only if you have covalent bonds in a molecule whose topology is
infinite. See manual 7.3.9
Mark
please help...
Thank you for reading this lengthy story.
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