[gmx-users] Help with eneconv

Xavier Periole x.periole at rug.nl
Mon May 9 16:26:01 CEST 2005

Alexandre Suman de Araujo wrote:

>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.
If you need a .edr with the right time ... you migh consider trjconv 
your trajectory
by extracting only from 200 to 500 ... using -b and -e options. Then you 
trjconv again (don't think that would work in one time) the 
trajectory200-500 this \
time using the option -t0. Then rerun your trajectory. that would 
generate a file
.edr with the right time ... That's sound a lot of work for what you 
need. Perhaps you
can modify your program to make it beleive that the time is from 0 to 
300ps ...


 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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