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. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
