[gmx-users] Gromacs-3.3 released

[Wenyu Zhong]

Thanks！

2005/10/12, Erik Lindahl <lindahl at sbc.su.se>:
> Have a look at Gerrit Groenhofs pages
>
> http://md.chem.rug.nl/~groenhof/qmmm.html
>
> Eventually there will be a manual section about it too...
>
> Cheers,
>
> Erik
>
>
> On Oct 12, 2005, at 4:23 AM, Wenyu Zhong wrote:
>
> > Hi,
> > Thanks for your hard works on this new version.
> > I have noticed that there is support for QM/MM, where can I find more
> > infomations?
> >
> > 2005/10/11, Erik Lindahl <lindahl at sbc.su.se>:
> >
> >> Hi,
> >>
> >> 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
> >> 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 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
> >>
> >>
> >> -----------------------------------------------------------
> >> 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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> >>
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> >
>
> -----------------------------------------------------------
> 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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