; When using this new tolopolgy, make sure you have included the required parameters ; (see http://swisssidechain.ch/MD/gromacs.html) [ QU36 ] ; 3-(6-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 -0.1150 8 HD1 HP 0.1150 9 CD2 CA -0.1150 10 HD2 HP 0.1150 11 CE1 CA -0.1150 12 HE1 HP 0.1150 13 CE2 CA 0.0000 14 CZ CA 0.0000 15 CH2 CA 0.1600 16 HH2 HP 0.1500 17 NJ2 NPYD -0.6200 18 CJ1 CA 0.1600 19 HJ1 HP 0.1500 20 CH1 CA -0.1150 21 HH1 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 CG CD1 CE2 CD2 CG CD2 CZ CE1 CH2 CE2 CZ CE2 CJ1 CH1 CZ CH1 NJ2 CH2 NJ2 CJ1 CB HB1 CB HB2 CD1 HD1 CD2 HD2 CE1 HE1 CJ1 HJ1 CH1 HH1 CH2 HH2 [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N