Hi, 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.
Cheers, Tsjerk On Mon, Nov 10, 2008 at 9:23 AM, Erik Lindahl <[EMAIL PROTECTED]> 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. > Thus, PLEASE UPGRADE TO 4.0.2 ASAP IF YOU INSTALLED 4.0.1! > > Sorry for the confusion - now that we have a somewhat stable release we'll > concentrate on creating binary packages! > > Cheers, > > Erik > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use thewww interface > or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > -- 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
gmx_trjconv.c.gz
Description: GNU Zip compressed data
_______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php