[gmx-users] Can I delete trr file?

[DASARI NAGARAJ]

yes  you can delete .trr files since they will not be of any use. they are
not useful during analysis also...


On Sat, Aug 9, 2014 at 3:10 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
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 601
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
>
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-- 





*Dasari Lakshmi Nagaraj*
M.Tech Student
Macromolecular Modelling and Simulation Lab
IIT Madras, Chennai-36, INDIA
Phone.no.9003295667
https://sites.google.com/site/upendranatarajan/