Mark, thanks for your reply. The only problem are the improper dihedrals. I show you a example:
[ dihedraltypes ] ;improper ftype phi k(phi) mult ... A B C D 4 180 5.293 2 Sorry, I use ftype 4, not 2 :) The impropers are listed in the dihedraltypes. The sequence is A B C D where A is the center atom and B, C, D are the surrounding atoms. I think this is right? Later the impropers are specified in the [dihedrals]: [dihedrals] ; i j k l ftype ... 1 2 3 4 4 I get the error: ERROR 1 [file binary_ua.top, line 196]: No default Improper Dih. types Fatal error: unknown function type 20 in ../../../../src/kernel/convparm.c line 326 line 326 is: case F_VSITE2: Do you see the error? I don't know what is going wrong. Thanks! Thomas -- GMX DSL Doppel-Flat ab 19,99 Euro/mtl.! Jetzt mit gratis Handy-Flat! http://portal.gmx.net/de/go/dsl -- 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
