[gmx-users] What are the random factors in mdrun?
Mark.Abraham at anu.edu.au
Mon Aug 10 01:04:24 CEST 2009
Justin A. Lemkul wrote:
> Lee Soin wrote:
>> 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:
> 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.
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