[gmx-users] Help with eneconv

Alexandre Suman de Araujo asaraujo at if.sc.usp.br
Mon May 9 13:11:26 CEST 2005

My problema is not with de time values on .xvg output files.
My problem is that I need to run a program I made that depends of the
time values from .edr file.
I thought that such thing would be easy to do in eneconv, but now I´m
seeing that its not so easy.


Xavier Periole wrote:

> 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?
>> Thanks
> why don't you simply edit the file containing the values from 200 to
> 500 and
> make them begin at o to 300.
> a simple awk command would do it: awk '{print $1-200,$2}' ener.xvg >
> ener-200ps.xvg
> the symbol $ indicates the field of the line that you modify (-200)
> and print ...
> XAvier

Alexandre Suman de Araujo
asaraujo at if.sc.usp.br
UIN: 6194055
IFSC - USP - São Carlos - Brasil

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