[gmx-users] Mean Square Displacement: gromacs 4.5 Vs gromacs 4.6.1
mark.j.abraham at gmail.com
Fri Aug 2 20:10:14 CEST 2013
1ns is rather an eyeblink, and MD is chaotic... what is your evidence
that the trend of RMSD either run is representative?
On Fri, Aug 2, 2013 at 5:50 PM, Guillaume Chevrot
<gchevrot at cnrs-orleans.fr> wrote:
> 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
> 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.
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