This is neat! Thanks http://code.google.com/p/acpypi/wiki/TutorialAcpypi4Gromacs
On Fri, Jun 26, 2009 at 9:36 AM, Alan<alanwil...@gmail.com> wrote: > Hi there, > How about taking a look at acpypi.googlecode.com and its wikis? > I hope it can help you. > Alan > On Fri, Jun 26, 2009 at 14:27, <gmx-users-requ...@gromacs.org> wrote: >> >> Hello, >> >> I'm trying to figure out how I can merge the ligand and receptor >> files. I used this script to prep a ligand I treated with GAFF >> >> perl amb2gmx.pl --prmtop test1.prmtop --crd test1.inpcrd --outname ligand >> >> This results in ligand.top & ligand.gro >> >> Then I prepped a receptor >> >> pdb2gmx_d -f fzd2.pdb -ff amber03 -o conf.pdb >> >> Is there some way to merge these structures and then simulate with >> gromacs? >> >> -- >> Jack >> >> http://drugdiscoveryathome.com >> http://hydrogenathome.org > > > -- > Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate > Department of Biochemistry, University of Cambridge. > 80 Tennis Court Road, Cambridge CB2 1GA, UK. >>>http://www.bio.cam.ac.uk/~awd28<< > > _______________________________________________ > gmx-users mailing list gmx-us...@gromacs.org > http://lists.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 gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > -- Jack http://drugdiscoveryathome.com http://hydrogenathome.org _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://lists.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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php