Dear Gromacs users and developers,
A new bugfix release of Gromacs is now available:
ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.5.2.tar.gz.
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!
Rossen
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