; When using this new tolopolgy, make sure you have included the required parameters ; (see http://swisssidechain.ch/MD/gromacs.html) [ BTR ] ; 6-bromo-tryptophan [ 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 CY -0.0300 7 CD1 CA 0.0350 8 HD1 HP 0.1150 9 CD2 CPT -0.0200 10 NE1 NY -0.6100 11 HE1 H 0.3800 12 CE2 CPT 0.1300 13 CE3 CA -0.1150 14 HE3 HP 0.1150 15 CZ2 CA -0.1150 16 HZ2 HP 0.1150 17 CZ3 CA -0.1150 18 HZ3 HP 0.1150 19 CH2 CA 0.1100 20 BR2 BR -0.1100 21 C C 0.5100 22 O O -0.5100 23 [ bonds ] N HN N CA C CA C +N CA HA CB CA O C CH2 BR2 CG CB HB1 CB HB2 CB CG CD1 NE1 CD1 HD1 CD1 CE2 CD2 CG CD2 CE3 CD2 NE1 CE2 CZ2 CE2 CZ3 CE3 HE3 CE3 CZ3 CH2 CZ2 CH2 HZ2 CZ2 HZ3 CZ3 NE1 HE1 [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N