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
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
