Hi Tsjerk, true!!!! i have to remember to start to count from 0 ... as usual :P
thanks andrea Andrea Spitaleri PhD Dulbecco Telethon Institute c/o DIBIT Scientific Institute Biomolecular NMR, 1B4 Via Olgettina 58 20132 Milano (Italy) ----- Original Message ----- From: "Tsjerk Wassenaar" <[EMAIL PROTECTED]> Date: Wednesday, March 7, 2007 5:56 pm Subject: Re: [gmx-users] gmxcheck and trjconv > Hey Andrea, > > Also note that you have 70 FRAMES with 1 ps time step. That means, > with the first frame at t=0, that you have a maximum time of (70-1)*1 > ps = 69 ps in the output. > > Ciao! > > Tsjerk > > On 3/7/07, David van der Spoel <[EMAIL PROTECTED]> wrote: > > andrea spitaleri wrote: > > > Hi, > > > however in md0.log the right time is reported (69 and not 70) > > > > > > and > > > > > > David van der Spoel wrote: > > >> andrea spitaleri wrote: > > >>> Hi all, > > >>> silly question. I have checked a trr with gmxcheck and I get > this> >>> output below: > > >>> Item #frames Timestep (ps) > > >>> Step 70 1 > > >>> Time 70 1 > > >>> Lambda 70 1 > > >>> Coords 70 1 > > >>> Velocities 24 3 > > >>> Forces 0 > > >>> Box 70 1 > > >>> > > >>> however if then i use trjconv to dump a configuration file > at 70 ps it > > >>> says: > > >>> WARNING no output, trajectory ended at 69 > > >>> > > >>> Is it normal? I don't mind to extract a configuration file > at 69 ps, > > >>> however i was wondering if this > > >>> behaviour is normal or whether it is bug. > > >>> > > >>> thanks in advance > > >>> > > >>> Regards > > >>> > > >>> andrea > > >> is the simulation still running? then file buffering may play > in. alt. > > >> if you kill -9 then the buffers will not be flushed. > > >> > > > > > buffering is separate per file. in trr you have only half a frame. > > > > -- > > David. > > > ________________________________________________________________________> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group, > > Dept. of Cell and Molecular Biology, Uppsala University. > > Husargatan 3, Box 596, 75124 Uppsala, Sweden > > phone: 46 18 471 4205 fax: 46 18 511 755 > > [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 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 > > > > > -- > Tsjerk A. Wassenaar, Ph.D. > Junior UD (post-doc) > Biomolecular NMR, Bijvoet Center > Utrecht University > Padualaan 8 > 3584 CH Utrecht > The Netherlands > P: +31-30-2539931 > F: +31-30-2537623 > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > 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 >
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