Hi All, I have some amino-acid residue in which some extra side chain(s) attached by replacing H from amino-acid. I want to simulate this with CHARMM ff. Somehow I can choose best bonded params.
But in order to keep integral charge on this modified aminoacid I was thinking if there is any way to derive charges of the side chain whose formal charge (net partial charge) be equal and opposite to net charge on amino-acid with removed Hydrogen. I saw Cgenff is available but it can not constrain some net charge and some times it does not work because of some non-acceptable functional groups or bonds. Please suggest, Thanks Jiom -- 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.
