2009/11/18 qing yang <yangqingloveherfam...@gmail.com> > Dear gmx-users, > > I am try to simulate the protein-drug, and have used drg.itp from prodrg > server2,5(beta). I have also got pro.top from pdb2gmx programs. But when I > issue a grompp command for minimization,grompp gives a fatal error. > > The error is: > > Error 0 [file "unk.itp",line 4] > > Not enough parameters > > ….. > > Fatal error: > > Bonded/nonbonded atom type '1' not found! > > My pro.top file: > > #include “ffg43a1.itp” > > Did you input this line with keyboard? Try #include "ffG43a1.itp"
Terry #include “unk.itp” > > [molecules] > > Protein 1 > > UNK 1 > > SOL 109324 > > My drg.itp file: > > [ atoms ] > ; nr type resnr resid atom cgnr charge mass > 1 CR1 1 UNK CBF 1 0.003 12.0110 > 2 HC 1 UNK HBF 1 0.035 1.0080 > ............... > [ bonds ] > ; ai aj fu c0, c1, ... > 1 2 2 0.109 12300000.0 0.109 12300000.0 ; CBF HBF > 1 3 2 0.139 10800000.0 0.139 10800000.0 ; CBF CBG > ............. > [ pairs ] > ; ai aj fu c0, c1, ... > 1 6 1 ; CBF NBK > 1 9 1 ; CBF CBI > ................. > [ angles ] > ; ai aj ak fu c0, c1, ... > 2 1 3 2 120.0 505.0 120.0 505.0 ; > HBF CBF CBG > 2 1 13 2 120.0 505.0 120.0 505.0 ; > HBF CBF CBE > ................ > [ dihedrals ] > ; ai aj ak al fu c0, c1, m, ... > 1 13 3 2 2 0.0 167.4 0.0 167.4 ; imp > CBF CBE CBG HBF > 3 1 5 4 2 0.0 167.4 0.0 167.4 ; imp > CBG CBF CBH HBG > Maybe someone knows what the problem might be?How can I deal with this > problem? > Thanks for your help! > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
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