I assume you mean to extract this from the mdout file?
I highly suggest you "get versed with scripts" so you don't have to rely on
other people to do it but
here's what I would do:
*awk '$4=="EGB"{print $6}' my.mdout > file1*
(this checks to see if the fourth column says "EGB", and if so prints the
6th column)
.. (do the same for all the energies to file2, file3, etc)
These files will be time series of individual energy terms.
then
*paste file1 file2 | awk '{printf "%f\n",$1+$2}'*
This will add the two column files to create a time series of the sum.
Hope I understood your problem correctly and if so that this helps.
--Dan
On Mon, Mar 14, 2011 at 2:59 PM, Mannan <malie_03.yahoo.co.in> wrote:
> Hi Amber ppls,
>
> I would like to plot the GBTOT vs Time,
> I do have all the data (Com,Rec and Lig)to combine,
>
> But I am looking for a script to do that, I am not well versed with
> scripts,
> Adding VDWAALS, 1-4 VDW |||ly
>
> Is there any webserver, where I would get the same.
>
>
> Thanks in Advance,
> Mannan.
>
> _______________________________________________
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> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Dr. Daniel J. Sindhikara
Institute for Molecular Science
E-mail: sindhikara.gmail.com
Website: http://sites.google.com/site/dansindhikara/
--
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Received on Mon Mar 14 2011 - 00:00:03 PDT
