[gmx-users] Adjust time intervals
Justin A. Lemkul
jalemkul at vt.edu
Sun Mar 25 14:29:21 CEST 2012
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.
> 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
>> gmx-users mailing list gmx-users at gromacs.org
>> Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
>> Please don't post (un)subscribe requests to the list. Use the
>> www interface or send it to gmx-users-request at gromacs.org.
>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
Justin A. Lemkul
ICTAS Doctoral Scholar
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
More information about the gromacs.org_gmx-users