I thought as much but wanted to make sure. Thank you for your quick reply. -Shay
-----Original Message----- From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] On Behalf Of David van der Spoel Sent: Wednesday, September 19, 2007 11:38 To: Discussion list for GROMACS users Subject: Re: [gmx-users] Mmxcheck Messages and Timesteps Shay Amram wrote: > > > Hello Gromacs users, > > > > I ran gmxcheck on a trr file I got from running energy minimization, > > Gmxcheck's output is: > > --------------------------------- > > */ Checking file 4PLMYWOrg01_em_tim.trr /* > > */ trn version: GMX_trn_file (single precision) /* > > */ Reading /* */ frame 0 time 0.000 /* > > */ # Atoms 55986 /* > > */ Reading frame 11 time 1001.000 /* > > */ Timesteps at t=1000 don't match (100, 1) /* > > */ Last frame 11 time 1001.000 /* > > */ /* > > */ /* > > */ Item #frames /* > > */ Step 12 /* > > */ Time 12 /* > > */ Lambda 12 /* > > */ Coords 11 /* > > */ Velocities 0 /* > > */ Forces 1 /* > > */ Box /* */ 12 /* */ /* > > */ /* > > */ gcq#259: "Everything Must Go" (Red Hot Chili Peppers) /* > > ------------------------------------------ > > > > So my question is - What does that mean "Timesteps at t=1000 don't > match.."? > (and where can I find more information regarding to gmxcheck messages?) nowehere I'm afraid. These messages are intended for MD trajectories in which case you usually want to have the same time step between frames. For EM this is meaningless. > > > > Thank you in advance, > > Shay Amram > > > ------------------------------------------------------------------------ > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php -- David van der Spoel, Ph.D. Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University. Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755. [EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
