[gmx-users] Help with eneconv

Xavier Periole x.periole at rug.nl
Mon May 9 15:28:20 CEST 2005

Alexandre Suman de Araujo wrote:

>Hi Gmxers
>I have an energy file with 500 ps of simulation (file A). I want to
>create another energy file (file B) starting in 200 ps of file A but I
>need that the new file B to start in t = 0, them file B starts at 0 ps
>and finish in 300 ps. I tried to make this using eneconv but it showed
>me an error when I used the -t0 option (this option is in text of help
>but not in options list of eneconv). I tried to make this using "eneconv
>-f md.edr -o mdtest.edr -b 200 -e 500" but the output file don´t starts
>at t = 0 but in t = 200.
>Anyone could help me?
why don't you simply edit the file containing the values from 200 to 500 
make them begin at o to 300.
a simple awk command would do it: awk '{print $1-200,$2}' ener.xvg > 
the symbol $ indicates the field of the line that you modify (-200) and 
print ...


 Xavier Periole - Ph.D.

 Dept. of Biophysical Chemistry / MD Group   
 Univ. of Groningen
 Nijenborgh 4
 9747 AG Groningen
 The Netherlands
 Tel: +31-503634329
 Fax: +31-503634800
 email: x.periole at rug.nl
 web-page: http://md.chem.rug.nl/~periole

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