[gmx-users] Run input file prepared by different gmx version

Mark Abraham Mark.Abraham at anu.edu.au
Wed Nov 24 03:53:33 CET 2010

On 24/11/2010 7:17 AM, Deniz KARASU wrote:
> Hi,
> I prepared  a run input file (tpr file) with gromacs 4.07  and can run 
> this tpr on a 4.5.3 installed system. I wonder that there will be a 
> problem about using input files prepared by different gromacs version?
> Thanks
> deniz.

Generally, no problem. Things are designed so that new code can run old 
input. That won't necessarily reproduce the same simulation as produced 
by a .tpr made by the new grompp from the same .mdp. It depends what 
algorithms you're using and what's been updated in the meantime. I'd 
suggest making yourself a new .tpr and saving yourself potential headaches.


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