How many atoms are in each .pdb file? for i in $(ls *pdb); do grep ^ATOM $i|wc -l; done |sort -n |head for i in $(ls *pdb); do grep ^ATOM $i|wc -l; done |sort -n |tail
Chris. -- original message -- I've 1000 separate pdb files generated by other Rosetta and I would like to calculate the RMSD between them. I use command: cat *.pdb > all mv all all.pdb to merge it. then I use g_rms to calculate the rmsd between them: g_rms -f all.pdb -s 0001.pdb -o rmsd.xvg However, g_rms only give one rmsd value for it with following messages: warnings: if there are broken molecules in the trjectory file, they can not be made whole without a run input file reading frame 0 time -1.0000 Warning: topology has 1840 atoms, whereas trjectory has 7360 '',. 7360 atoms I am just wondering how can I make g_rms works fine correctly? thank you very much Albert -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
