Hello, I had this error while trying to run a simulation for a small molecule without water and bilayer, I have included in the topol.top its parameters taken from OPLS and its topology, since I did not created the topology with the pdb2gmx I did not included the ffoplsa.itp in the topol, however after grompp -norenum –debug, and mdrun I got the following message Fatal error: Force field inconsistency: 1-4 interaction parameters for atoms 9-10 not the same as for other atoms with the same atom type. I already checked the [pairs] and found that for the same type of atoms the parameters are the same . so why is giving me this error?. It doesn't make sense. I read in the GROMACS mailing list that including -norenum with grompp, it make work but it did not, so what I did was to commented out the 9-10 pair interaction from [pairs], but still the same error, then I comented out [pairs] and all the 1-4 interactions defined in [pairs] in my molecule.itp, and after grompp and mdrun the system did not complain. The thing is that now it is calculating the 1-4 interactions from the molecule parameters in molecule.itp [which has the parameters and topology], with :[ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 1 yes 1.0 0.5
because the explicit [pairs ] were comented out due to the Fatal error: Force field inconsistency. Can somebody give an advice, some people had this problem posted on the web, but I couldn't find the solution for my eventhought we all get the same error. Thanks, Sandra _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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/mailing_lists/users.php
