Re: [gmx-users] Can I delete trr file?
On Sat, Aug 9, 2014 at 4:52 AM, DASARI NAGARAJ 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 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. > > > > > > -- > > > > > > *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/ > -- > 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. > -- 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.
Re: [gmx-users] Can I delete trr file?
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 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. > -- *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/ -- 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.
Re: [gmx-users] Can I delete trr file?
Thank you Justin. On Saturday, August 9, 2014 5:40 PM, Justin Lemkul 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.
Re: [gmx-users] Can I delete trr file?
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.
[gmx-users] Can I delete trr file?
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? Best regards, Batsaikhan -- 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.
