Hi, You could use acpype, although you will need to push more than one button :-) http://code.google.com/p/acpype/
Cheers, Rui Rodrigues On Wed, 19 May 2010 18:15:29 +0200, vedat durmaz 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-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 -- Webmail ESTG de Leiria (http://webmail.estg.ipleiria.pt) -- 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
