; When using this new tolopolgy, make sure you have included the required parameters ; (see http://swisssidechain.ch/MD/gromacs.html) [ DQ32 ] ; 3-(2-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 0.3100 7 ND2 NPYD -0.6200 8 CE2 CA 0.3100 9 CD1 CA -0.1150 10 HD1 HP 0.1150 11 CE1 CA -0.1150 12 HE1 HP 0.1150 13 CZ CA 0.0000 14 CH2 CA -0.1150 15 HH2 HP 0.1150 16 CH1 CA -0.1150 17 HH1 HP 0.1150 18 CJ2 CA -0.1150 19 HJ2 HP 0.1150 20 CJ1 CA -0.1150 21 HJ1 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 CZ CE1 CH2 CE2 CZ CE2 ND2 CE2 CJ1 CH1 CZ CH1 CJ2 CH2 ND2 CG CJ2 CJ1 CB HB1 CB HB2 CD1 HD1 CE1 HE1 CJ1 HJ1 CJ2 HJ2 CH1 HH1 CH2 HH2 [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N