One situation is the analysis that require velocities, such as calculating velocity autocorrelation function or lateral pressure.
-Jianguo ________________________________ From: Ladasky <blind.watchma...@yahoo.com> To: gmx-users@gromacs.org Sent: Friday, 12 October 2012, 13:25 Subject: [gmx-users] When are .trr files essential? (was: Regarding Gromacs output files) Erik Marklund wrote > On 11 okt 2012, at 16.17, R.Vidya Rajendran (10PHD013) wrote: > >> Hello Friends, >> >> I have two very specific queries regarding gromacs output files. >> >> 1) Since we can generate .xtc file during mdrun, Is is possible to >> stop generating .trr files, because it used to be very huge and less >> useful. >> > > "Less useful" depends on the application, but in many cases yes. Hello Eric, After generating 17 GB of trajectory data, I too am questioning my need for .trr files. Can you take a moment to describe those functions for which .trr files are essential? I can create the PDB files I need to perform visualizations, using trjconv and an .xtc file as input. Macroscopic system parameters are stored in .edr files, and can be extracted using g_energy. If I want to extend a completed run, the .cpt file that was written when the run finished allows me to do that. The only reason that I can see for creating a .trr file is if one might need to start from an EXACT point somewhere in the MIDDLE of a trajectory. What other situations might I be missing? -- View this message in context: http://gromacs.5086.n6.nabble.com/Regarding-Gromacs-output-files-tp5001911p5001929.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
