Hello GMX users, I have some troubles with overriding parameters. I have generated parameters for lipids using Lipid11 forcefield for AMBER, based on GAFF, and Acpype. This forcefield contains atomtypes cA, cB for instance. When I include the bonded parameters in [bondtypes], [angletypes] sections of my topology, or alternatively in ffbonded.itp, grompp returns warning concerning overriding of bonds and angles involving CA, CB, HA, ... (AMBER atomtypes in capital) by their equivalents in Lipid11 (cA, cB, hA, ...).
WARNING 1 [file ffbonded.itp, line 222]: Overriding Bond parameters. old: 0.137 435136 0.137 435136 <------- VALUE FOR AMBER FF FOR CB-CB BOND new: cB cB 1 1.3240e-01 4.9346e+05 <------- VALUE FOR LIPID11 cB-cB WARNING 2 [file ffbonded.itp, line 225]: Overriding Bond parameters. old: 0.1404 392459 0.1404 392459 new: cA cB 1 1.5080e-01 2.7472e+05 WARNING 3 [file ffbonded.itp, line 227]: Overriding Bond parameters. old: 0.1381 357314 0.1381 357314 new: nA cA 1 1.4990e-01 2.4568e+05 WARNING 4 [file ffbonded.itp, line 228]: Overriding Bond parameters. old: 0.108 307106 0.108 307106 new: cA hA 1 1.0920e-01 2.8225e+05 WARNING 5 [file ffbonded.itp, line 229]: Overriding Bond parameters. old: 0.14 392459 0.14 392459 new: cA cA 1 1.5350e-01 2.5363e+05 WARNING 6 [file ffbonded.itp, line 760]: Overriding Angle parameters. old: 120 527.184 120 527.184 new: cA cA cA 1 1.1063e+02 5.2894e+02 WARNING 7 [file ffbonded.itp, line 773]: Overriding Angle parameters. old: 120 527.184 120 527.184 new: cB cA cA 1 1.1144e+02 5.3162e+02 WARNING 8 [file ffbonded.itp, line 783]: Overriding Angle parameters. old: 117.3 527.184 117.3 527.184 new: cB cB cA 1 1.2342e+02 5.3831e+02 WARNING 9 [file ffbonded.itp, line 788]: Overriding Angle parameters. old: 120 418.4 120 418.4 new: cA cA hA 1 1.1005e+02 3.8802e+02 WARNING 10 [file ffbonded.itp, line 794]: Overriding Angle parameters. old: 120 418.4 120 418.4 new: hA cA cB 1 1.1049e+02 3.9355e+02 Aren't Atomtypes supposed to be case sensitive ? Thank you for your help ! Baptiste -- 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