Thank you Justin, but there is still something I do not understand. Could you please help me with it?
I believe that with the line -CB CA1 +CB +CA1 gd_34 in aminoacids.rtp I am defining the torsion the program is complaining about. I also tried with a line -CH3 CH1 +CH2 +CH1 gd_34 and I still have the same problem. In fact, CB is of type CH3 (defined in residue MEE) or type CH2 (defined in residue MEM); CA1 of type CH1 (as defined in residue NIP). The torsion parameters are defined by the set gd_34, which can be found at ffbonded.itp: #define gd_34 0.000 5.92 3 ; -CHn,SI-CHn- 1.4 As I see it, the torsion for this set of atoms is properly defined in aminoacids.rtp, and the parameters of the torsion are properly defined in ffbonded.itp, so they should be read without problems by grompp. What am I doing wrong? What must be done to declare this torsion for that set of atoms? I implemented this molecule before using the all-atom OPLS force field without problems. -- View this message in context: http://gromacs.5086.n6.nabble.com/No-default-Proper-Dih-types-tp4442749p5004656.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- 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