Hi gromacs users,
I wish to simulate a system using the Gromos53a6 force field. When I try to run, I get the following errors: ERROR 1 [file topol.top, line 194]: No default LJ-14 types ERROR 2 [file topol.top, line 195]: No default LJ-14 types ERROR 3 [file topol.top, line 198]: No default LJ-14 types ERROR 4 [file topol.top, line 200]: No default LJ-14 types ERROR 5 [file topol.top, line 201]: No default LJ-14 types ERROR 6 [file topol.top, line 202]: No default LJ-14 types ERROR 7 [file topol.top, line 203]: No default LJ-14 types I checked which atom pairs are listed in the topol.top lines 194, 195, 198, 200-203. As far as I can understand, I haven’t properly given the atom types in the [pairtypes] section in ffnonbonded.itp, therefore grompp gave me this error. Then, I simply changed the “gen-pairs=NO”, to “gen-pairs=YES”, and it seemed to work well. [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 1 yes 1.0 1.0 However, I wonder if this is OK or not ? Thank you in advance, Deniz
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