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

[Guillaume Chevrot]

Hi,

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
inputs).

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. 
<http://gromacs.5086.x6.nabble.com/file/n5010317/MSD_gmxList.jpg> 

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

Regards,

Guillaume



--
View this message in context: http://gromacs.5086.x6.nabble.com/Mean-Square-Displacement-gromacs-4-5-Vs-gromacs-4-6-1-tp5010317.html
Sent from the GROMACS Users Forum mailing list archive at Nabble.com.