[gmx-users] Different results from gmx rms

Dawid das addiw7 at googlemail.com
Sat Mar 24 20:31:02 CET 2018

Dear Gromacs Users,

I get a bit different RMS when I use either minimize.tpr or
start-crystal-structure.gro as a reference structure.
This is definitely not because some atoms come across the
boundary as simulation progresses (I checked that). What could be
the reason? Does minimize.tpr use a different reference structure
or has a different precision than start-crystal-structure.gro which
was created starting from PDB crystal structure?

Best wishes,
Dawid Grabarek

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