[gmx-users] Gromacs-3.3 released

[Erik Lindahl]

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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>

-----------------------------------------------------------
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