I tried to generate my continuation file from 4500 using tpbconv. Any reason the shouldn't work? Do I need to truncate the trr file specifically?
In message <[EMAIL PROTECTED]> Discussion list for GROMACS users <[email protected]> writes: > Samantha Kaye wrote: > > But the first file can't be successfully gmxcheck-ed, I get the precision > > error mentioned below. > ok, I see. You will have to truncate it after 4500 ps using trjconv -e > or trjconv -trunc > > > > > > > In message <[EMAIL PROTECTED]> Discussion list for GROMACS users > > <[email protected]> writes: > > > >>Samantha Kaye wrote: > >> > >>>Yes using trjcat. It returns a magic number error. > >> > >>could this by chance be run on a 64 bit powerpc? > >> > >>If the two original files can be gmxcheck-ed then the catted file should > >>be fine too. > >> > >> > >>> > >>>In message <[EMAIL PROTECTED]> Discussion list for GROMACS users > >>><[email protected]> writes: > >>> > >>> > >>>>Samantha Kaye wrote: > >>>> > >>>> > >>>>>Hi, > >>>>> > >>>>>Whenever I try to make a continuation file for my simulation I can > >>>>>generate a tpr file using tpbconv but I can't cat the ouput files > >>>>>together afterwards. > >>>>> > >>>> > >>>>did you use trjcat ? > >>>> > >>>> > >>>> > >>>>>When I run ">gmxcheck -f closed1122_unrest.trr" on the first trr file I > >>>>>get the following: > >>>>> > >>>>> > >>>>>Checking file closed1122_unrest.trr > >>>>>trn version: GMX_trn_file (single precision) > >>>>>Reading frame 0 time 0.000 > >>>>># Atoms 189376 > >>>>>Reading frame 910 time 4550.000 > >>>>>------------------------------------------------------- > >>>>>Program gmxcheck, VERSION 3.3 > >>>>>Source code file: trnio.c, line: 66 > >>>>> > >>>>>File input/output error: > >>>>>Can not determine precision of trn file > >>>>>------------------------------------------------------- > >>>>> > >>>>> > >>>>>I've tried generating the continuation file from an earlier frame but > >>>>>have the same problem always at frame 910. > >>>>> > >>>>>The file is over 2gb but as tpbconv runs without a problem I don't think > >>>>>that's the problem. > >>>>> > >>>>>Any suggestions? > >>>>> > >>>>>Thanks > >>>>> > >>>> > >>>> > >>>>-- > >>>>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 [email protected] > >>>>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 > >>>> > >>> > >>> > >> > >>-- > >>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 [email protected] > >>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 > >> > > > > > > > -- > 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 [email protected] > 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 > -- Samantha Kaye Structural Bioinformatics and Computational Biochemistry Group University of Oxford _______________________________________________ gmx-users mailing list [email protected] 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
