Dear all I have got a problem with implicit water GBSA model.
My problem: For my system I defined an atomtype in this way: (I defined about 10 atoms type and for all I have got the same problem) [ atomtypes ] ; name bond_type mass charge ptype sigma(nm) epsilon(kj/mol) NLAPT NC 14.0067 0.314 A 0.29760 0.87672 if in the md.mdp file I set ; IMPLICIT SOLVENT ALGORITHM implicit_solvent = no grompp tool give a good result, and mdrun can generate the good trajectories, but if I use the implicit solvent : implicit_solvent = GBSA the tool grompp give the error: GB parameter(s) missing or negative for atom type 'NLAPT' Fatal error: Can't do GB electrostatics; the implicit_genborn_params section of the forcefield is missing parameters for 8 atomtypes or they might be negative. For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors so I put the following parameter in the gbsa.itp file the parameter: [ implicit_genborn_params ] ; atype sar st pi gbr hct NLAPT 0.155 1 1.028 0.1488 0.79 ; N but grompp give the error Couldn't find topology match for atomtype NLAPT Aborted Can you give me an idea in order to solve this problem? Thank you very much!!! Anna -- 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/Support/Mailing_Lists/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/Support/Mailing_Lists
