jalemkul at vt.edu
Thu Jul 19 14:29:04 CEST 2012
On 7/19/12 8:06 AM, mohammad agha wrote:
> Dear Gromacs Users,
> I have several questions about g_clustsize, Please help me.
> I have several micelles in my system and I want to calculate: the number of monomers in micelles and cluster number and monomer number during the time of simulation, I used from this command as is follows:
> g_clustsize -f clustered.xtc -s c.tpr -tu us -mol -cut 0.7 -nc nclust.xvg -ac avclust.xvg -mc maxclust.xvg
> I have 150 monomer initially in my system. I selected -cut from rdf.xvg for tail-tail that 0.7 was the first minimum in this graph.
> 1- the nclust.xvg file is as follows:
> @ title "Number of clusters"
> @ xaxis label "Time (us)"
> @ yaxis label "N"
> @TYPE xy
> 0.000000e+00 104
> 6.000000e+01 88
> 1.200000e+02 89
> 1.800000e+02 85
> 2.400000e+02 79
> 3.000000e+02 79
> 3.600000e+02 91
> 4.200000e+02 89
> . . . . . .. . .. . .. . .. ... .
> . . ... . .. .. .. . . .. . .. ..
> . . ... . . . . ... .............
> whereas in the first step of simulation there is no cluster and it should be 0!!!
You've set the cutoff value to 0.7 nm, so any molecules with contacts within
this distance will be considered clustered. Out of 150 monomers, some are
within this distance in the starting frame. Note that with 104 clusters, the
majority of your 150 monomers are basically in individual clusters.
> 2- when I choose -tu (ps, ms, us , ... ) there is no difference among them about time either file .xvg and graphs!!!why and where is problem?
This is odd. The code indicates that you should be able to display whatever
units you choose. In any case, you should determine from the trajectory what
the interval (in ps) is and plot accordingly. Time units can always be
manipulated after the fact with simple multiplication or division operations.
> 3- how should I find the number of monomers from first to end of simulation that it should be 150 in the first step.
Probably not with g_clustsize. It does exactly the opposite, but perhaps you
can back-calculate the results using a combination of output files. It's not
immediately clear to me how you would do that, though. Perhaps someone else can
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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