; ARG_GMX.top created by acpype (Rev: 0) on Mon Jul 6 09:46:54 2020 [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 yes 0.5 0.8333 [ atomtypes ] ;name bond_type mass charge ptype sigma epsilon Amb n4 n4 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 c3 c3 0.00000 0.00000 A 3.39967e-01 4.57730e-01 ; 1.91 0.1094 c c 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 o o 0.00000 0.00000 A 2.95992e-01 8.78640e-01 ; 1.66 0.2100 nh nh 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 cz cz 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 hx hx 0.00000 0.00000 A 1.95998e-01 6.56888e-02 ; 1.10 0.0157 hc hc 0.00000 0.00000 A 2.64953e-01 6.56888e-02 ; 1.49 0.0157 h1 h1 0.00000 0.00000 A 2.47135e-01 6.56888e-02 ; 1.39 0.0157 hn hn 0.00000 0.00000 A 1.06908e-01 6.56888e-02 ; 0.60 0.0157 [ moleculetype ] ;name nrexcl ARG 3 [ atoms ] ; nr type resi res atom cgnr charge mass ; qtot bond_type 1 n4 1 ARG N 1 -0.829601 14.01000 ; qtot -0.830 2 c3 1 ARG CA 2 -0.028500 12.01000 ; qtot -0.858 3 c 1 ARG C 3 0.913600 12.01000 ; qtot 0.055 4 o 1 ARG O 4 -0.799301 16.00000 ; qtot -0.744 5 c3 1 ARG CB 5 -0.084400 12.01000 ; qtot -0.828 6 c3 1 ARG CG 6 -0.108400 12.01000 ; qtot -0.937 7 c3 1 ARG CD 7 0.016300 12.01000 ; qtot -0.920 8 nh 1 ARG NE 8 -0.379100 14.01000 ; qtot -1.299 9 cz 1 ARG CZ 9 0.538301 12.01000 ; qtot -0.761 10 nh 1 ARG NH1 10 -0.460700 14.01000 ; qtot -1.222 11 nh 1 ARG NH2 11 -0.460700 14.01000 ; qtot -1.683 12 o 1 ARG OXT 12 -0.799301 16.00000 ; qtot -2.482 13 hx 1 ARG HA 13 0.114700 1.00800 ; qtot -2.367 14 hc 1 ARG HB2 14 0.063200 1.00800 ; qtot -2.304 15 hc 1 ARG HB3 15 0.063200 1.00800 ; qtot -2.241 16 hc 1 ARG HG2 16 0.077700 1.00800 ; qtot -2.163 17 hc 1 ARG HG3 17 0.077700 1.00800 ; qtot -2.085 18 h1 1 ARG HD2 18 0.084700 1.00800 ; qtot -2.001 19 h1 1 ARG HD3 19 0.084700 1.00800 ; qtot -1.916 20 hn 1 ARG HE 20 0.289700 1.00800 ; qtot -1.626 21 hn 1 ARG HH11 21 0.312450 1.00800 ; qtot -1.314 22 hn 1 ARG HH12 22 0.312450 1.00800 ; qtot -1.001 23 hn 1 ARG HH21 23 0.312450 1.00800 ; qtot -0.689 24 hn 1 ARG HH22 24 0.312450 1.00800 ; qtot -0.376 25 hn 1 ARG H1 25 0.458800 1.00800 ; qtot 0.082 26 hn 1 ARG H2 26 0.458800 1.00800 ; qtot 0.541 27 hn 1 ARG H3 27 0.458800 1.00800 ; qtot 1.000 [ bonds ] ; ai aj funct r k 1 2 1 1.5110e-01 2.3707e+05 ; N - CA 1 25 1 1.0304e-01 3.1229e+05 ; N - H1 1 26 1 1.0304e-01 3.1229e+05 ; N - H2 1 27 1 1.0304e-01 3.1229e+05 ; N - H3 2 3 1 1.5241e-01 2.6192e+05 ; CA - C 2 5 1 1.5375e-01 2.5179e+05 ; CA - CB 2 13 1 1.0910e-01 2.8342e+05 ; CA - HA 3 4 1 1.2183e-01 5.3363e+05 ; C - O 3 12 1 1.2183e-01 5.3363e+05 ; C - OXT 5 6 1 1.5375e-01 2.5179e+05 ; CB - CG 5 14 1 1.0969e-01 2.7665e+05 ; CB - HB2 5 15 1 1.0969e-01 2.7665e+05 ; CB - HB3 6 7 1 1.5375e-01 2.5179e+05 ; CG - CD 6 16 1 1.0969e-01 2.7665e+05 ; CG - HG2 6 17 1 1.0969e-01 2.7665e+05 ; CG - HG3 7 8 1 1.4640e-01 2.7330e+05 ; CD - NE 7 18 1 1.0969e-01 2.7665e+05 ; CD - HD2 7 19 1 1.0969e-01 2.7665e+05 ; CD - HD3 8 9 1 1.3390e-01 4.0836e+05 ; NE - CZ 8 20 1 1.0121e-01 3.3857e+05 ; NE - HE 9 10 1 1.3390e-01 4.0836e+05 ; CZ - NH1 9 11 1 1.3390e-01 4.0836e+05 ; CZ - NH2 10 21 1 1.0121e-01 3.3857e+05 ; NH1 - HH11 10 22 1 1.0121e-01 3.3857e+05 ; NH1 - HH12 11 23 1 1.0121e-01 3.3857e+05 ; NH2 - HH21 11 24 1 1.0121e-01 3.3857e+05 ; NH2 - HH22 [ pairs ] ; ai aj funct 1 4 1 ; N - O 1 6 1 ; N - CG 1 12 1 ; N - OXT 1 14 1 ; N - HB2 1 15 1 ; N - HB3 2 7 1 ; CA - CD 2 16 1 ; CA - HG2 2 17 1 ; CA - HG3 3 6 1 ; C - CG 3 14 1 ; C - HB2 3 15 1 ; C - HB3 4 5 1 ; O - CB 4 13 1 ; O - HA 5 8 1 ; CB - NE 5 12 1 ; CB - OXT 5 18 1 ; CB - HD2 5 19 1 ; CB - HD3 6 9 1 ; CG - CZ 6 13 1 ; CG - HA 6 20 1 ; CG - HE 7 10 1 ; CD - NH1 7 11 1 ; CD - NH2 7 14 1 ; CD - HB2 7 15 1 ; CD - HB3 8 16 1 ; NE - HG2 8 17 1 ; NE - HG3 8 21 1 ; NE - HH11 8 22 1 ; NE - HH12 8 23 1 ; NE - HH21 8 24 1 ; NE - HH22 9 18 1 ; CZ - HD2 9 19 1 ; CZ - HD3 10 20 1 ; NH1 - HE 10 23 1 ; NH1 - HH21 10 24 1 ; NH1 - HH22 11 20 1 ; NH2 - HE 11 21 1 ; NH2 - HH11 11 22 1 ; NH2 - HH12 12 13 1 ; OXT - HA 13 14 1 ; HA - HB2 13 15 1 ; HA - HB3 14 16 1 ; HB2 - HG2 14 17 1 ; HB2 - HG3 15 16 1 ; HB3 - HG2 15 17 1 ; HB3 - HG3 16 18 1 ; HG2 - HD2 16 19 1 ; HG2 - HD3 17 18 1 ; HG3 - HD2 17 19 1 ; HG3 - HD3 18 20 1 ; HD2 - HE 19 20 1 ; HD3 - HE 25 3 1 ; H1 - C 25 5 1 ; H1 - CB 25 13 1 ; H1 - HA 26 3 1 ; H2 - C 26 5 1 ; H2 - CB 26 13 1 ; H2 - HA 27 3 1 ; H3 - C 27 5 1 ; H3 - CB 27 13 1 ; H3 - HA [ angles ] ; ai aj ak funct theta cth 1 2 3 1 1.1073e+02 5.4810e+02 ; N - CA - C 1 2 5 1 1.1421e+02 5.3723e+02 ; N - CA - CB 1 2 13 1 1.0801e+02 4.0668e+02 ; N - CA - HA 2 1 25 1 1.1011e+02 3.8409e+02 ; CA - N - H1 2 1 26 1 1.1011e+02 3.8409e+02 ; CA - N - H2 2 1 27 1 1.1011e+02 3.8409e+02 ; CA - N - H3 2 3 4 1 1.2320e+02 5.6400e+02 ; CA - C - O 2 3 12 1 1.2320e+02 5.6400e+02 ; CA - C - OXT 2 5 6 1 1.1151e+02 5.2635e+02 ; CA - CB - CG 2 5 14 1 1.0980e+02 3.8744e+02 ; CA - CB - HB2 2 5 15 1 1.0980e+02 3.8744e+02 ; CA - CB - HB3 3 2 5 1 1.1104e+02 5.2969e+02 ; C - CA - CB 3 2 13 1 1.0885e+02 3.9246e+02 ; C - CA - HA 4 3 12 1 1.3025e+02 6.5187e+02 ; O - C - OXT 5 2 13 1 1.1056e+02 3.8660e+02 ; CB - CA - HA 5 6 7 1 1.1151e+02 5.2635e+02 ; CB - CG - CD 5 6 16 1 1.0980e+02 3.8744e+02 ; CB - CG - HG2 5 6 17 1 1.0980e+02 3.8744e+02 ; CB - CG - HG3 6 5 14 1 1.0980e+02 3.8744e+02 ; CG - CB - HB2 6 5 15 1 1.0980e+02 3.8744e+02 ; CG - CB - HB3 6 7 8 1 1.1046e+02 5.5396e+02 ; CG - CD - NE 6 7 18 1 1.0956e+02 3.8828e+02 ; CG - CD - HD2 6 7 19 1 1.0956e+02 3.8828e+02 ; CG - CD - HD3 7 6 16 1 1.0980e+02 3.8744e+02 ; CD - CG - HG2 7 6 17 1 1.0980e+02 3.8744e+02 ; CD - CG - HG3 7 8 9 1 1.2546e+02 5.2635e+02 ; CD - NE - CZ 7 8 20 1 1.1599e+02 3.8576e+02 ; CD - NE - HE 8 7 18 1 1.0979e+02 4.1505e+02 ; NE - CD - HD2 8 7 19 1 1.0979e+02 4.1505e+02 ; NE - CD - HD3 8 9 10 1 1.2014e+02 6.1086e+02 ; NE - CZ - NH1 8 9 11 1 1.2014e+02 6.1086e+02 ; NE - CZ - NH2 9 8 20 1 1.2115e+02 4.0836e+02 ; CZ - NE - HE 9 10 21 1 1.2115e+02 4.0836e+02 ; CZ - NH1 - HH11 9 10 22 1 1.2115e+02 4.0836e+02 ; CZ - NH1 - HH12 9 11 23 1 1.2115e+02 4.0836e+02 ; CZ - NH2 - HH21 9 11 24 1 1.2115e+02 4.0836e+02 ; CZ - NH2 - HH22 10 9 11 1 1.2014e+02 6.1086e+02 ; NH1 - CZ - NH2 14 5 15 1 1.0758e+02 3.2970e+02 ; HB2 - CB - HB3 16 6 17 1 1.0758e+02 3.2970e+02 ; HG2 - CG - HG3 18 7 19 1 1.0846e+02 3.2803e+02 ; HD2 - CD - HD3 21 10 22 1 1.1512e+02 3.3556e+02 ; HH11 - NH1 - HH12 23 11 24 1 1.1512e+02 3.3556e+02 ; HH21 - NH2 - HH22 25 1 26 1 1.0830e+02 3.3974e+02 ; H1 - N - H2 25 1 27 1 1.0830e+02 3.3974e+02 ; H1 - N - H3 26 1 27 1 1.0830e+02 3.3974e+02 ; H2 - N - H3 [ dihedrals ] ; propers ; treated as RBs in GROMACS to use combine multiple AMBER torsions per quartet ; i j k l func C0 C1 C2 C3 C4 C5 1 2 3 4 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; N- CA- C- O 1 2 3 12 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; N- CA- C- OXT 1 2 5 6 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; N- CA- CB- CG 1 2 5 14 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; N- CA- CB- HB2 1 2 5 15 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; N- CA- CB- HB3 2 5 6 7 3 3.68192 3.09616 -2.09200 -3.01248 0.00000 0.00000 ; CA- CB- CG- CD 2 5 6 16 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; CA- CB- CG- HG2 2 5 6 17 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; CA- CB- CG- HG3 3 2 5 6 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C- CA- CB- CG 3 2 5 14 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C- CA- CB- HB2 3 2 5 15 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C- CA- CB- HB3 4 3 2 5 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; O- C- CA- CB 4 3 2 13 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; O- C- CA- HA 5 2 3 12 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; CB- CA- C- OXT 5 6 7 8 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; CB- CG- CD- NE 5 6 7 18 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; CB- CG- CD- HD2 5 6 7 19 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; CB- CG- CD- HD3 6 5 2 13 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; CG- CB- CA- HA 6 7 8 9 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; CG- CD- NE- CZ 6 7 8 20 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; CG- CD- NE- HE 7 6 5 14 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; CD- CG- CB- HB2 7 6 5 15 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; CD- CG- CB- HB3 7 8 9 10 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; CD- NE- CZ- NH1 7 8 9 11 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; CD- NE- CZ- NH2 8 7 6 16 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; NE- CD- CG- HG2 8 7 6 17 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; NE- CD- CG- HG3 8 9 10 21 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; NE- CZ- NH1- HH11 8 9 10 22 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; NE- CZ- NH1- HH12 8 9 11 23 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; NE- CZ- NH2- HH21 8 9 11 24 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; NE- CZ- NH2- HH22 9 8 7 18 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; CZ- NE- CD- HD2 9 8 7 19 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; CZ- NE- CD- HD3 10 9 8 20 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; NH1- CZ- NE- HE 10 9 11 23 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; NH1- CZ- NH2- HH21 10 9 11 24 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; NH1- CZ- NH2- HH22 11 9 8 20 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; NH2- CZ- NE- HE 11 9 10 21 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; NH2- CZ- NH1- HH11 11 9 10 22 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; NH2- CZ- NH1- HH12 12 3 2 13 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; OXT- C- CA- HA 13 2 5 14 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; HA- CA- CB- HB2 13 2 5 15 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; HA- CA- CB- HB3 14 5 6 16 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; HB2- CB- CG- HG2 14 5 6 17 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; HB2- CB- CG- HG3 15 5 6 16 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; HB3- CB- CG- HG2 15 5 6 17 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; HB3- CB- CG- HG3 16 6 7 18 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; HG2- CG- CD- HD2 16 6 7 19 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; HG2- CG- CD- HD3 17 6 7 18 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; HG3- CG- CD- HD2 17 6 7 19 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; HG3- CG- CD- HD3 18 7 8 20 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; HD2- CD- NE- HE 19 7 8 20 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; HD3- CD- NE- HE 25 1 2 3 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H1- N- CA- C 25 1 2 5 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H1- N- CA- CB 25 1 2 13 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H1- N- CA- HA 26 1 2 3 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H2- N- CA- C 26 1 2 5 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H2- N- CA- CB 26 1 2 13 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H2- N- CA- HA 27 1 2 3 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H3- N- CA- C 27 1 2 5 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H3- N- CA- CB 27 1 2 13 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H3- N- CA- HA [ dihedrals ] ; impropers ; treated as propers in GROMACS to use correct AMBER analytical function ; i j k l func phase kd pn 2 4 3 12 1 180.00 4.60240 2 ; CA- O- C- OXT 7 9 8 20 1 180.00 4.60240 2 ; CD- CZ- NE- HE 8 10 9 11 1 180.00 4.60240 2 ; NE- NH1- CZ- NH2 9 21 10 22 1 180.00 4.60240 2 ; CZ- HH11- NH1- HH12 9 23 11 24 1 180.00 4.60240 2 ; CZ- HH21- NH2- HH22 [ system ] ARG [ molecules ] ; Compound nmols ARG 1