[gmx-users] Gromacs-3.3 released
wenyuzhong at gmail.com
Wed Oct 12 04:23:30 CEST 2005
Thanks for your hard works on this new version.
I have noticed that there is support for QM/MM, where can I find more
2005/10/11, Erik Lindahl <lindahl at sbc.su.se>:
> 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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