[gmx-users] Can I delete trr file?
dasarinagaraj982 at gmail.com
Sat Aug 9 13:52:07 CEST 2014
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 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
> Gromacs Users mailing list
> * Please search the archive at http://www.gromacs.org/
> Support/Mailing_Lists/GMX-Users_List before posting!
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
*Dasari Lakshmi Nagaraj*
Macromolecular Modelling and Simulation Lab
IIT Madras, Chennai-36, INDIA
More information about the gromacs.org_gmx-users