Thank you Justin.
On Saturday, August 9, 2014 5:40 PM, Justin Lemkul <jalem...@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 jalem...@outerbanks.umaryland.edu | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul ================================================== -- 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-requ...@gromacs.org.
