[gmx-users] Deshuffling atoms vs. residues
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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