Hi all, I’m trying to add the topology for sucrose manually to the force field, using the .itp file provided here: http://atb.uq.edu.au/molecule.py?molid=22625#panel-md
I created the box with a sucrose molecule and with some waters, and tried to create a .tpr for energy minimization. However, this gives me the error (and similar ones for all bonds, angles, and dihedrals): ERROR 1 [file topol.top<http://topol.top>, line 79]: No default Bond types Line 79 refers to the bond between the 1st and the 2nd atom, which are types HC and C, respectively. So I added this bond to ffbonded.itp, using the info provided in the link to the ATB database above: HC C 2 0.1090 1.2300e+07 ; sucrose HC-C However, I still get the same error. What am I missing? Best, Irem -- 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.
