Thanks to Lucio, Justin, and Peter. Gil
________________________________ From: Lucio Ricardo Montero Valenzuela <[email protected]> To: Discussion list for GROMACS users <[email protected]> Sent: Wednesday, October 17, 2012 12:08 AM Subject: Re: [gmx-users] losing data in trjconv? Hello, you have to use the -force parameter in trjconv, to copy also the forces in the original trr file. Best regards Lucio El lun, 15-10-2012 a las 21:18 +0800, Gil Claudio escribió: > Hi Justin, > > My original intention was to lessen the 5 ns trajectory to transfer to > another drive. I did > > trjconv -f traj.trr -o traj_1.trr -b 0 -e 4000 > > When I saw the resulting file greatly lessened in size, that's when I tried > as a test > > trjconv -f traj.trr -o traj_1.trr > > I knew that it was not supposed to do anything, hence my surprise upon seeing > the file size decrease by ~25%. > > No other flags were used. > > I'll do your suggestion in 2 days. Am out of the lab till then. > > Thanks > > Gil Claudio > > On Oct 15, 2012, at 7:55 PM, Justin Lemkul <[email protected]> wrote: > > > > > > > On 10/15/12 7:50 AM, Gil Claudio wrote: > >> Hi Peter, > >> > >> Same machine, all single precision. > >> > > > > Run gmxcheck -f -f2 on the two trajectories to see what's going on. Can > > you explain what you were trying to do? I see no point in the trjconv > > command you ran. Were there other flags that you haven't shown? Other > > commands that produced strange results that led you to simplify the trjconv > > command down to something that (in theory) doesn't do anything? > > > > -Justin > > > >> On Oct 15, 2012, at 5:39 PM, "Peter C. Lai" <[email protected]> wrote: > >> > >>> Was traj.trr output by the same machine/mdrun as the machine you are > >>> running > >>> trjconv on? > >>> > >>> Is traj.trr (or the mdrun that wrote it) double precision and trjconv is > >>> compiled float (single precision)? > >>> > >>> On 2012-10-15 02:31:00AM -0700, Gil Claudio wrote: > >>>> Hi all, > >>>> > >>>> When I do the following command > >>>> > >>>> trjconv -f traj.trr -o traj_1.trr > >>>> > >>>> the file size of traj_1.trr is around 25% smaller than traj.trr. > >>>> > >>>> Does traj_1.trr contain less data than traj.trr? > >>>> > >>>> Thanks > >>>> > >>>> Gil > >>>> -- > >>>> gmx-users mailing list [email protected] > >>>> http://lists.gromacs.org/mailman/listinfo/gmx-users > >>>> * Please search the archive at > >>>> http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > >>>> * Please don't post (un)subscribe requests to the list. Use the > >>>> www interface or send it to [email protected]. > >>>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > >>> > >>> -- > >>> ================================================================== > >>> Peter C. Lai | University of Alabama-Birmingham > >>> Programmer/Analyst | KAUL 752A > >>> Genetics, Div. of Research | 705 South 20th Street > >>> [email protected] | Birmingham AL 35294-4461 > >>> (205) 690-0808 | > >>> ================================================================== > >>> > > > > -- > > ======================================== > > > > Justin A. Lemkul, Ph.D. > > Research Scientist > > Department of Biochemistry > > Virginia Tech > > Blacksburg, VA > > jalemkul[at]vt.edu | (540) 231-9080 > > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > > > ======================================== > > -- > > gmx-users mailing list [email protected] > > http://lists.gromacs.org/mailman/listinfo/gmx-users > > * Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > > * Please don't post (un)subscribe requests to the list. Use the www > > interface or send it to [email protected]. > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
