[gmx-users] g_rms problem

Albert mailmd2011 at gmail.com
Sun Oct 28 10:39:00 CET 2012


   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

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