[gmx-users] Please test the new Gromacs-4.5!
rossen.apostolov at cbr.su.se
Thu Sep 2 10:51:02 CEST 2010
Gromacs-4.5 is finally out and although all major and critical bugs have
been cleared, we are aware that there are probably many small issues
We would like to ask all users to go ahead and *heavy* test run the
code. For example,
* compile on different platforms with different compilers
* use different MPI and math libraries
* use exclusively the CMake build system. Autoconf **will be
removed** after this release!
* try all new features
o Amber and Charmm forcefields
o simulated nucleic acids
o implicit solvent simulations
o Velocity-Verlet integrators, MTTK pressure control and
o Free energy calculations and g_bar
* errors/inconsistencies/typos in the documentation
If you find any kind of reproducible problems, even minor ones, please
file a *bugzilla report *! We will clear them out as soon as possible.
If there is no report, we'll assume there is no bug :)
This test run will be important for distribution package maintainers -
let us know if you have issues specific to your systems.
And one more thing - there is a deadline :) We'll try to fix all reports
that are filed in *the next two weeks* (i.e by *Sept. 15*)! After that
priority will be given to development work on major code restructuring
We're awaiting your reports!
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