On Tue, 11 Jul 2006, merc mertens wrote: > >> you do need this option (-demux) and the xvg file should hold N+1 columns >> containing the correct permutation of replicas, e.g. >> >> time repl 0 1 2 3 ... >> 0 0 1 2 3 >> 1 1 0 2 3 >> 2 1 2 0 3 >> >> and so on > >so, if i observe in md.log an exchange like: >"Repl ex 0 1 2 x 3" for e.g. time step 1 >that would convert into: >"1 0 1 3 2" >for remd.xvg. is that correct? >the problem is, if i do something like this for the entire time scale trjcat >only outputs the simulation box but no coordinates to the new trajectory. >
details please. do you give trjcat N trajectories? then you should get N back as well. give your entire command line and a snippet from the xvg file. > > > -- 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://xray.bmc.uu.se/~spoel ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ _______________________________________________ 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
