; When using this new tolopolgy, make sure you have included the required parameters ; (see http://swisssidechain.ch/MD/gromacs.html) [ BCS ] ; benzylcysteine [ atoms ] N NH1 -0.4700 0 HN H 0.3100 1 CA CT1 0.0700 2 HA HB 0.0900 3 CB CT2 -0.1400 4 HB1 HA 0.0900 5 HB2 HA 0.0900 6 SG S -0.0900 7 CD CT2 -0.1300 8 HD1 HA 0.0900 9 HD2 HA 0.0900 10 CE CA 0.0000 11 CZ1 CA -0.1150 12 HZ1 HP 0.1150 13 CZ2 CA -0.1150 14 HZ2 HP 0.1150 15 CH1 CA -0.1150 16 HH1 HP 0.1150 17 CH2 CA -0.1150 18 HH2 HP 0.1150 19 CJ CA -0.1150 20 HJ HP 0.1150 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 SG CB HB1 CB HB2 CB SG CD CE CD HD1 CD HD2 CD CZ1 CE CZ2 CE CH1 CJ CH2 CJ HJ CJ CZ1 CH1 HH1 CH1 CZ2 CH2 HH2 CH2 HZ1 CZ1 HZ2 CZ2 [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N