Justin A. Lemkul wrote:
Lee Soin wrote:
Hello!
I am confused about random factors in GROMACS, because I find that
different runs of the same .tpr file do not generate identical
results. I know that Langevin dynamics introduces random forces, but
what are the other random factors in GROMACS? Many thanks in advance.
There is some useful information here:
http://oldwiki.gromacs.org/index.php/Extending_Simulations
Check the "Exact versus binary identical continuation" section.
To achieve reproducibility from the same .tpr file requires that you use
"mdrun -reprod". There have been discussions on this list in the last
month on this topic.
Mark
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