[gmx-developers] Re: [gmx-users] Please test the new Gromacs-4.5!

Tsjerk Wassenaar tsjerkw at gmail.com
Thu Sep 2 11:17:39 CEST 2010

Hi Rossen e.a.,

Great work! Thanks.

I pulled the GIT version today, expecting that release-4-5-patches
would now be the final 4.5, but it still welcomes me

                          :-)  VERSION 4.5-beta4  (-:

Probably I still miss out on the GIT stuff :) Can you enlighten me?



On Thu, Sep 2, 2010 at 10:51 AM, Rossen Apostolov
<rossen.apostolov at cbr.su.se> wrote:
>  Dear users,
> 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 still
> left.
> 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
> Amber and Charmm forcefields
> simulated nucleic acids
> implicit solvent simulations
> Velocity-Verlet integrators, MTTK pressure control and Nose-Hoover chains
> 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 towards 5.0.
> We're awaiting your reports!
> --
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Tsjerk A. Wassenaar, Ph.D.

post-doctoral researcher
Molecular Dynamics Group
Groningen Institute for Biomolecular Research and Biotechnology /
University of Groningen
The Netherlands

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