[gmx-users] Adjust time intervals

afsaneh maleki maleki.afsaneh at gmail.com
Sun Mar 25 14:07:59 CEST 2012


Dear users,


When I got "total energy.xvg" file for plotting total energy via time,
data haven't saved in order time intervals. What command can control
time intervals in .mdp for .edr file? To better understand I pasted
some text from "total energy.xvg" file. As you see, time intervals
aren't same.

@ s0 legend "Total Energy"
    0.000000  -274454.750000
   12.420001  -274884.187500
   18.060001  -274532.343750
   20.000000  -274475.437500
   29.360001  -275739.562500
   35.000000  -274441.937500
   40.000000  -274463.156250
   46.280003  -273342.250000
   51.920002  -273099.718750
   57.580002  -274429.250000
   60.000004  -274844.062500
   68.860001  -273905.093750
   74.500000  -273988.812500
   80.000000  -276057.625000

Thanks very much in advance
Afsaneh



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