[gmx-users] Mean Square Displacement: gromacs 4.5 Vs gromacs 4.6.1

Guillaume Chevrot gchevrot at cnrs-orleans.fr
Fri Aug 2 17:50:27 CEST 2013


I performed 2 simulations of a lysozyme in water: one with the version 4.5
of Gromacs and another with the version 4.6.1 (I used the exact same

Then I calculated the MSD and I obtained a complete different behavior with
the version 4.6.1 of Gromacs and this MSD is obviously wrong. 

Do you have any ideas what I am doing wrong or did you encounter such a



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