[gmx-users] Run input file prepared by different gmx version
Mark.Abraham at anu.edu.au
Wed Nov 24 03:53:33 CET 2010
On 24/11/2010 7:17 AM, Deniz KARASU wrote:
> 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?
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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