Actually Mark, I may have made a very trivial error. Forget about it for now.
Cheers Gavin Gavin Melaugh wrote: > Hi Mark > > My Apologies. Here is more info. > > gmxdump -f traj.trr >history > >From history I take the coordinates at 250 ps and convert to gro file > say test.gro > > trjconv -f traj.trr -dump 250 -o frame5.gro > > I then compare frame5.gro with test.gro > > Please find attached an excerpts of both files (in one file) and pay > attention to the sign difference of the x coordinate at atom s 38 50 51 59 > > Cheers > > Gavin > Mark Abraham wrote: > >> On 2/11/2011 10:23 PM, Gavin Melaugh wrote: >> >>> Hi all >>> >>> I have generated a gro file from a traj.trr file using trjconv. When I >>> use gmxdump on the same traj.trr file to output a generic format history >>> file it seems that there is a discrepancy in the coordinates of some >>> atoms in a particular frame. Essentially I output frame 5 using trjconv, >>> then I take the corresponding frame from the history file and covert it >>> to gro format. I then run vimdiff on the two files. There are sign >>> differences with the coordiante components. The atoms in question are at >>> the edge of the periodic box. I was just wondering why there is a >>> discrepancy in the two utilities? >>> >> Without actual command lines that produced output and actual examples >> of what you think is anomalous we can't say. >> >> Mark >> > > -- 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
