[gmx-users] Gromacs-4.0.2 is out

Tsjerk Wassenaar tsjerkw at gmail.com
Mon Nov 10 10:00:45 CET 2008


Thanks for the release. I notice that the modifications I sent for
trjconv didn't make it. For those who are interested, replacing the
distribution gmx_trjconv.c with the one attached will add the
molecular shaped box to the unit cell options. This allows
distributing the solvent around a solute, bring the ligand inside the
protein, etc. Moreover, this version asks which group you want to
apply the -pbc nojump/inbox operation on, so you can keep your dimer
together and keep the solvent from wandering away.



On Mon, Nov 10, 2008 at 9:23 AM, Erik Lindahl <lindahl at cbr.su.se> wrote:
> Hi,
> I think we've fixed all minor issues with Gromacs-4.0 now; please download
> the new release from
> ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.0.2.tar.gz
> Now, a friend of order might ask what happened to 4.0.1 that appeared on the
> ftp site for a couple of hours on friday?
> Unfortunately we accidentally disabled all water optimization in that
> brown-paper-bag-over-head release, which will result in a serious
> performance drop.
> Sorry for the confusion - now that we have a somewhat stable release we'll
> concentrate on creating binary packages!
> Cheers,
> Erik
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623
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