Hello! I am simulating Aspartate at pH > 10, so it needs to be fully deprotonated (COO-, COO- and NH2).
pdb2gmx allows to easily set side chains to be deprotanted, but is there a straightforward way to make NH2, not NH3+? Thank you very much! Kind regards, Valentina __________________________ Dr Valentina Erastova Postdoctoral Research Assistant Department of Earth Sciences Durham University Editor-in-Chief, Kaleidoscope +44 786 131 6686 -- 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
