; When using this new tolopolgy, make sure you have included the required parameters ; (see http://swisssidechain.ch/MD/gromacs.html) [ DPO6 ] ; phosphothreonine (charge: -1) [ atoms ] N NH1 -0.4700 0 HN H 0.3100 1 CA CT1 0.0700 2 HA HB 0.0900 3 CB CT1 0.1900 4 HB HA 0.0900 5 OG1 OCC -0.5500 6 P PO4 1.3600 7 O1P OC -1.0300 8 O2P OC -1.0300 9 O3P OC -1.0300 10 CG2 CT3 -0.2700 11 HG21 HA 0.0900 12 HG22 HA 0.0900 13 HG23 HA 0.0900 14 C C 0.5100 15 O O -0.5100 16 [ bonds ] N HN N CA C CA C +N CA HA CB CA O C P O2P CG2 HG22 P O1P CG2 HG21 OG1 P O3P P CB OG1 CB CG2 HG23 CG2 HB CB [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N