[gmx-users] Can I delete trr file?

[Mark Abraham]

On Sat, Aug 9, 2014 at 4:52 AM, DASARI NAGARAJ <dasarinagaraj982 at gmail.com>
wrote:

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

That depends on what the simulation is for, which Batdorj is best to judge
;-)

Mark


>
>
> 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/
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