[gmx-users] Deshuffling atoms vs. residues

Jerome Henin jhenin at vitae.cmm.upenn.edu
Mon Jul 31 20:42:39 CEST 2006


I suspect this might be a stupid question, but we've all been beginners one 
day, haven't we?

I have generated a shuffled/sorted trajectory (grompp -sort -shuffle) of a 
lipid bilayer, which I have then deshuffled using trajconv and the index 
file. In the resulting file, each residue is in one piece again, but the 
order of residues seems to be still different from the original one.
Do you have an idea why this happens?

Thanks a lot,

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