[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
More information about the gromacs.org_gmx-users
mailing list