[gmx-users] Adjust time intervals

[Justin A. Lemkul]

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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