[gmx-users] version gromacs

Justin A. Lemkul jalemkul at vt.edu
Sun Nov 9 13:19:48 CET 2008

shahrbanoo karbalaee wrote:
> Dear justin
> thank you.No ,because  nothing enough free spce I must do  MD  on
> another pc with version 3,3,1.but I donot get problem and my result is
> good.what is your idea?Is it right.?

If you have to use version 3.3.1 on that particular machine, use it for all 
steps (EM, PR, MD).  It is better to be consistent, as I told you before. 
Otherwise, upgrade the Gromacs version on the machine that is running those 
calculations to 3.3.3, like the machine where you are doing EM.

Otherwise, just upgrade everything entirely to the newest version :)



Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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