I did it for other solvent. If you have AMBER is very easy to do. Do you have AMBER?
On Wed, May 19, 2010 at 12:15 PM, vedat durmaz <dur...@zib.de> wrote: > > hi all together, > > this week i'm trying to do some simulations with acetonitrile (AN) as a > solvent and using ffamber99 as force field. on this website > > http://www.pharmacy.manchester.ac.uk/bryce/amber#box > > i found a gorgeous little box containing a pretty number of 6-site > modeled AN molecules, represented by 3 files: > > ch3cn_210.pdb > frcmod.ch3cn > prep.ch3cn > > does anyone have an idea, how to generate .gro/.itp files out of these > amber files, preferably by pushing a single button of some proper tool?? > > i'ld be the happiest guy in world if someone told me the trick! > > regards, > > vedat > > > -- > 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 > -- 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
