Quoting [EMAIL PROTECTED]: > > > 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 >
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