On 2012-02-10 10:35, Tsjerk Wassenaar wrote:
Well, I don't think excel will be a convenient tool for this. Why not
try awk for a change?
paste msd*.xvg | awk '/^[^@#&;]/{S=0;N=0; for (i=2;i<21; i+=2)
{S+=$i;N++}; print S/N}'
Otherwise a few lines of python would also do the trick.
Cheers,
Tsjerk
On Thu, Feb 9, 2012 at 1:56 PM, lina<lina.lastn...@gmail.com> wrote:
On Thu, Feb 9, 2012 at 7:25 PM, Kiwoong Kim<ilmare...@gmail.com> wrote:
Hi,
I have a simulation result from 0 to 50ns after equilibration run.
I want to divide this data set equally into 10blocks (10ns each) and get
block averaged MSD curve (average of 10 blocks).
I would try some external software. excel.
g_msd -h
It seems that I mange to get block MSD data by using g_msd -beginfit 0
-endfit 10, g_msd -beginfit 10 -endfit 20,....
Then the output files are msd1.xvg, msd2.xvg,......,msd10.xvg (10 xvg files)
My question is that how can I get averaged MSD from this outputs??
It seems that g_analyze is appropriate to do this.
g_analyze -n 10 -av ??
Could anybody tell me how to get averaged MSD using g_analyze (each block
data has different x values but same length) ?
Another question is that
what is the difference bwn g_msd and g_analyze -msd ??
Is there any reference of posting to obtain this information ?
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