I want to simulate Iron(III) Chloride in water (in order to test some iron sequestering agents).
I've tried to use acpype to generate an iron ion but it errors. So I used genion and labelled the positive ion "FE" with charge of 3. However grompp does not recognize the atom "FE". My question is how would I simulate this? Commands: http://pastebin.com/raw.php?i=0B3EW7mF Files: http://www.sendspace.com/file/rc8el9 Thank you! -- 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
