[gmx-users] recalculating .trr from .xtc

Leandro Bortot leandro.obt at gmail.com
Tue Oct 15 01:56:45 CEST 2013

Dear GROMACS users,

     Does anyone know how significant is the difference between the
"original" .trr file from a simulation and a "recalculated" .trr from a
whole system .xtc (mdrun -rerun traj.xtc -o traj.trr)?
     I mean... do you know how big would be the error induced by this
"recalculation" procedure?

     I'm not interested in calculating autocorrelation functions. Most of
my analysis are related to the atom positions over time and free energy

Thank you in advance,

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