Why are you trying to make a methylated amine into an NH2 via your choice of 1 for -ter?
Mark On Mon, Jan 20, 2014 at 3:01 PM, Albert <[email protected]> wrote: > Here are the atoms mentioned in the log file: > > 1 NH2 19 THR N 1 -0.96 14.007 ; qtot > -0.96 > 3 CT1 19 THR CA 4 0.19 12.011 ; qtot > -0.09 > 4 CT1 19 THR CB 6 0.14 12.011 ; qtot > 0.14 > 5 HB1 19 THR HA 5 0.09 1.008 ; qtot 0 > > > > > On 01/19/2014 09:46 PM, Justin Lemkul wrote: > >> >> OK, now please provide the rest of the information I asked for in my >> other email: >> >> "What are those atoms and what are their types?" >> >> Only you know what your topology is. Please make it easy and expedient >> to help us to help you! >> >> -Justin >> > > -- > 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].
