[gmx-users] Gromacs 4.0.3 released

[Justin A. Lemkul]

Hi All,

Wasn't support for CHARMM27 supposed to be included in this release?  I thought 
there had been a few discussions about it over gmx-developers regarding the CVS 
code, which I haven't checked out in a while.  I also see, for example, #ifdef 
_FF_CHARMM in spc.itp, tip3p.itp, etc, but there are no force field files for 
CHARMM, or reference to it in FF.dat.  Am I missing something, or was CHARMM not 
included in the release?

Thanks.

-Justin

Erik Lindahl wrote:
> Hi everybody,
> 
> We've just released a maintenance version 4.0.3 with a bunch of bugfixes 
> and minor enhancements - all issues in bugzilla that had been settled to 
> be bugs have been fixed.
> 
> You can find it in the usual place:
> 
> ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.0.3.tar.gz
> 
> Some of the fixes are:
> 
> * Improved domain decomposition grid and separate PME node setup: it 
> will succeed more often and the error messages are clearer.
> * mdrun will now tell which atoms are out of range when the domain 
> decomposition fails due to too long bonded interaction distances.
> * Fixed crashes and hangs which could occur with mdrun -nosum.
> * Fixed checkpoint reading which would fail with SD/BD and separate PME 
> nodes.
> * Fixed normalization of the averages and fluctuations at the end the 
> log file by nsteps+1 (was nsteps).
> * With mdrun -rerun the averages in the log file and printed by g_energy 
> are now correct.
> * The mdrun performance print is now correct when the run is terminated 
> before the last step.
> * In the pull code the sign of the virial contribution is fixed (it was 
> incorrect in 4.0 and 4.0.2, it was 0 in version 3.3).
> * Made the pull code work again with particle decomposition.
> * Several fixes for configuration and compiling on IBM machines, 
> especially for the Blue Gene.
> * Added some more input checks in grompp and mdrun.
> * Fixed gmxlib/mdlib library dependencies for linking with other code.
> * Fixed Coulomb forces in nb_generic.c for user modified code.
> * Several non-critical fixes in other GROMACS programs.
> * Compiler warnings for gcc 4.3 have been addressed
> * Compatible with libtool 2.x and automake 1.10.1 (only matters for 
> developers)
> 
> 
> Cheers,
> 
> Erik
> 
> 
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-- 
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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