; When using this new tolopolgy, make sure you have included the required parameters ; (see http://swisssidechain.ch/MD/gromacs.html) [ QU34 ] ; 3-(4-quinolyl)-alanine [ atoms ] N NH1 -0.4700 0 HN H 0.3100 1 CA CT1 0.0700 2 HA HB 0.0900 3 CB CT2 -0.1800 4 HB1 HA 0.0900 5 HB2 HA 0.0900 6 CG CA 0.0000 7 CD1 CA 0.0000 8 CD2 CA -0.1150 9 HD2 HP 0.1150 10 CE2 CA 0.1600 11 HE2 HP 0.1500 12 NZ NPYD -0.6200 13 CE1 CA 0.3100 14 CH1 CA -0.1150 15 HH1 HP 0.1150 16 CH2 CA -0.1150 17 HH2 HP 0.1150 18 CJ1 CA -0.1150 19 HJ1 HP 0.1150 20 CJ2 CA -0.1150 21 HJ2 HP 0.1150 22 C C 0.5100 23 O O -0.5100 24 [ bonds ] N HN N CA C CA C +N CA HA CB CA O C CG CB CE1 CD1 CH1 CD1 CG CD1 CE2 CD2 CG CD2 CH2 CE1 NZ CE1 NZ CE2 CJ1 CH1 CJ2 CH2 CJ2 CJ1 CB HB1 CB HB2 CD2 HD2 CE2 HE2 CJ1 HJ1 CJ2 HJ2 CH1 HH1 CH2 HH2 [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N