[gmx-users] gen-pairs

[Emine Deniz Tekin]

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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