[gmx-users] Gromacs-3.3 released

Erik Lindahl lindahl at sbc.su.se
Tue Oct 11 16:13:22 CEST 2005


We're happy to announce that Gromacs 3.3 is now officially released.

There are a bunch of new features that will hopefully be useful. A  
more or less complete revision list is available online, but just to  
mention a few highlights:

* Assembly loops for x86-64, both single-and double precision.  
(retuned from the first betas, works on EM64t too)
* Assembly loops for ia64, both single and double precision.
* TIP4P-specific optimization in all assembly loops, using the  
"normal" atom order.
* PME scales better
* Support for FFTW2, FFTW3, Intel MKL, and built-in FFTPACK fourier  
* PME is slightly faster, and scales better
* Free energy support in PME
* Replica exchange
* Much faster normal mode calculation, which works for huge systems too.
* Random access in XTC trajectories
* QM/MM support

You can find the source tarball at the website http:// 
www.gromacs.org , and also binary packages for Linux/i386, Linux/ 
x86_64, Linux/ia64, Linux/ppc64, and Mac OS X.

Have fun, and report bugs with the new tracker http:// 
bugzilla.gromacs.org !


Erik Lindahl  <lindahl at sbc.su.se>
Assistant Professor, Stockholm Bioinformatics Center
Stockholm University, SE 106 91 Stockholm
Phone: +46 8 5537 8564     Fax: +46 8 5537 8214

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