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GROMACS 3.3 released
Friday, 14 October 2005

We're happy to announce that Gromacs 3.3 has been officially released on Tue Oct 11 16:16:51 CEST 2005

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 transforms
  • 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 under the download button, 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 !
 
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