; When using this new tolopolgy, make sure you have included the required parameters ; (see http://swisssidechain.ch/MD/gromacs.html) [ CIR ] ; Citrulline [ 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 CT2 -0.1800 7 HG2 HA 0.0900 8 HG1 HA 0.0900 9 CD CT2 0.1200 10 HD1 HA 0.0900 11 HD2 HA 0.0900 12 NE NH1 -0.7300 13 HE H 0.3700 14 CZ CC 0.6300 15 OH O -0.5700 16 NH NH2 -0.6200 17 HH1 H 0.3000 18 HH2 H 0.3200 19 C C 0.5100 20 O O -0.5100 21 [ bonds ] N HN N CA C CA C +N CA HA CB CA O C CB HB1 HB2 CB CG CB CG HG2 HG1 CG CD CG CD HD1 HD2 CD NE CD NE HE CZ NE NH HH1 NH CZ OH CZ HH2 NH [ impropers ] N -C CA HN C CA +N O NE HE CZ CD CZ NH OH NE NH HH1 HH2 CZ [ cmap ] -C N CA C +N