[gmx-users] Can I delete trr file?

[Batdorj Batsaikhan]

Thank you Justin.


On Saturday, August 9, 2014 5:40 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
 





On 8/8/14, 10:58 PM, Batdorj Batsaikhan wrote:
> Dear gmx users,
>
> I am new user of gromacs. Our calculations are running, but we have a problem that has not enough disk space. Therefore I need to delete some file that are unimportant for analysis. Is there any analysis use trr file? Can I delete trr file?
>

Not while mdrun is running; that will kill the run.  The most important part of 
the run is the trajectory, so if you delete the .trr you'd better have the .xtc 
as well, otherwise there was no point in doing the simulation.  Better planning 
(in terms of frequency for saving frames) and paying attention to what grompp 
tells you about how much data will be generated pay off here.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
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University of Maryland, Baltimore
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Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul


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