With ACPYPE I can convert any Amber *.prmtop and *.crd to Gromacs, but it doesn't mean it will work straightforward (but I am working for that).
For example, I am wondering how Gromacs team will port the Amber FF12SB, since now we have atom types like '2C', '3C' (ie. starting with a number), and GMX top won't accept this. Of course, a simple solution is to do '2C' -> 'a2C' for example (and that works with grompp 4.6.1), but I am wondering what GMX developers would do here first, since using 3-letters wouldn't be a nice style. I am about to implement this workaround for ACPYPE, but just checking first if someone has a better idea/suggestion. Alan -- Alan Wilter SOUSA da SILVA, DSc Bioinformatician, UniProt - PANDA, EMBL-EBI CB10 1SD, Hinxton, Cambridge, UK +44 1223 49 4588 -- 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/Support/Mailing_Lists/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/Support/Mailing_Lists
