; When using this new tolopolgy, make sure you have included the required parameters ; (see http://swisssidechain.ch/MD/gromacs.html) [ BIU ] ; 5-bromo-l-isoleucine [ atoms ] N NH1 -0.4700 0 HN H 0.3100 1 CA CT1 0.0700 2 HA HB 0.0900 3 CB CT1 -0.0900 4 HB HA 0.0900 5 CG2 CT3 -0.2700 6 HG21 HA 0.0900 7 HG22 HA 0.0900 8 HG23 HA 0.0900 9 CG1 CT2 -0.1800 10 HG12 HA 0.0900 11 HG11 HA 0.0900 12 CD CT2 0.0500 13 HD1 HA 0.0900 14 HD2 HA 0.0900 15 BR BR -0.2300 16 C C 0.5100 17 O O -0.5100 18 [ bonds ] N HN N CA C CA C +N CA HA CB CA O C CD BR CG2 CB CG1 CB HB CB CG1 CD HD1 CD HD2 CD HG12 CG1 HG11 CG1 HG21 CG2 HG22 CG2 HG23 CG2 [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N