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
