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Friday, 14 October 2005 |
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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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