I installed 5.0 on both Linux (GPU) and Windows (GPU) and it seems to work very good.
Some remarks: On 29.06.2014 22:53, Mark Abraham wrote:
* The native GPU port available in GROMACS 4.6 supports a wider range of simulation types, and now requires CUDA 4.0
Should I read this 4.6 as 5.0?
* GROMACS tools are now bundled together into *just two binaries* - mdrun and gmx. The latter contains most of the tools familiar to you, perhaps with new names, and a couple of new ones. For the time being, the install procedure will also create symbolic links so that your old scripts will keep working for a time, but these will go away at some future point!
Here on Linux, mdrun is a symlink to gmx, so there should be one binary? On Windows, there is only one exe file 'gmx.exe' and (by default) nothing else (no symlinks). So, on my systems, there is one binary executeable per system installation.
* There is support for the new TNG compressed trajectory format
And, the usual default compressed trajectory is now named 'traj_comp.xtc'instead of 'traj.xtc', but 'traj.xtc' is still present. Maybe some people have to alter their shell scripts ;)
* GROMACS supports some special interactions for coarse-grained interactions with Martini force fields
Is this documented somewhere? I couldn't find it in the 5.0-manual.
* GROMACS support for Interactive Molecular Dynamics (IMD)
This, I think, is cool! Thumbs up for this (I'm still figuring out how it works ...) (unfortunaletly, the solution of the gtest problem on VS2012 didn't make it into the release - but the solution is easy to explain for people who want to build the native windows executeables.) Thank you very much! Regards M. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
