[gmx-users] Can I expect numerical reproducibility between Gromacs 4.6 and Gromacs 5

ms devicerandom at gmail.com
Fri Aug 1 16:37:15 CEST 2014


Dear all,

Me and a collegue were wondering if -using the same identical set of 
features, same input files, same random seed, running on a single CPU- 
we could expect numerical reproducibility between Gromacs 4.6 and 
Gromacs 5.0 ; that is, same output numbers and same trajectory. My bet 
is on "no", but we would like to be sure. If there is a subset of 
features where this happens, this would be interesting to know.

thanks!
Massimo


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