My question related to your choice at the N terminus. Your existing atoms seem to be a methylated amine, which you probably should not want to change.
Mark On Jan 21, 2014 9:17 AM, "Albert" <[email protected]> wrote: > On 01/21/2014 12:46 AM, Mark Abraham wrote: > >> Why are you trying to make a methylated amine into an NH2 via your choice >> of 1 for -ter? >> >> Mark >> > > yes, for the c-term. I delete the frist residue Thr from my pdb file, and > the problem solved. It seems that this error related the Thr at n-term. > > best > Albert > -- > 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 [email protected]. > -- 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 [email protected].
