[gmx-developers] New release: 4.5.2

Rossen Apostolov rossen at kth.se
Sat Oct 30 21:56:59 CEST 2010

Dear Gromacs users and developers,

A new bugfix release of Gromacs is now available: 

Here is a list of some of the resolved issues for 4.5.1:

* CHARMM force field now has single atom charge groups (pdb2gmx -nochargegrp no longer required)
* Made pdb2gmx -chainsep option work
* Fixed possible inconvenient npme node choice with pme load between 0.33 and 0.50 which could lead to very slow mdrun performance.
* Made Generalized Born gb_algorithm and sa_surface_tension active and added a separate non-polar solvation term to the output.
* Fixed issues in Generalized Born code that could cause incorrect results with SSE and all-vs-all inner-loops.
* Fixed bug with pressure coupling with nstlist=-1 that resulted in extremely low densities.
* Fixed corrupted energy and checkpoint file output with BAR free energy calculations.
* Fixed normalization of g_density using only the last frame.
* Fixed several issues with cmake
* Several minor fixes.

Once again big thanks to all developers for their hard work, and to all users for their contributions!

Happy simulating!

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