; When using this new tolopolgy, make sure you have included the required parameters ; (see http://swisssidechain.ch/MD/gromacs.html) [ GGB ] ; Canavanine [ 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 HB2 HA 0.0900 5 HB1 HA 0.0900 6 CG CT2 0.1000 7 HG1 HA 0.0900 8 HG2 HA 0.0900 9 OD OCC -0.2170 10 NE N=C -0.5130 11 CZ CC 0.5500 12 NH2 NH2 -0.8500 13 HH21 H 0.4000 14 HH22 H 0.4000 15 NH1 NH2 -0.8500 16 HH12 H 0.4000 17 HH11 H 0.4000 18 C C 0.5100 19 O O -0.5100 20 [ bonds ] N HN N CA C CA C +N CA HA CB CA O C NH2 HH21 HH22 NH2 CZ NH2 NH1 HH12 CZ NH1 HH11 NH1 NE CZ OD NE CG OD CG HG1 CG HG2 CB CG HB2 CB HB1 CB [ impropers ] N -C CA HN C CA +N O CZ NH1 NH2 NE NH1 HH11 HH12 CZ NH2 HH21 HH22 CZ [ cmap ] -C N CA C +N