Peter C. Lai wrote:
In the .mdp file what is nstenergy set to?
I'd further ask what the rest of the .mdp file says, as well. If this is the
output of energy minimization, it's totally normal. The output seems irregular
but is due (I believe) to the potentially uneven step size taken during EM.
-Justin
On 2012-03-25 04:37:59PM +0430, afsaneh maleki wrote:
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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========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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