Dear all, One of the proteins of my interest, has a FE2+ in the center and as it plays a main role in the activity of the protein, it cannot be removed. Can you please suggest a solution. I have tried with CHARMM and GROMOS, with no success.
After reading a bit, I understood that, the charges on the ions cannot be represented effectively as we generalized the residues as spheres and ions cannot be represented with such a generalization. But, i have not found any solution as to how to edit the protein.pdb file, so that the program accepts it. Hoping that someone can help me with this. Wishing you and your family a Merry Christmas. -- Regards, Prasanth. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
