2 ; Column 1 : default bondtype
3 ; Column 2 : default angletype
4 ; Column 3 : default proper dihedraltype
5 ; Column 4 : default improper dihedraltype
6 ; Column 5 : This controls the generation of dihedrals from the bonding.
7 ; All possible dihedrals are generated automatically. A value of
8 ; 1 here means that all these are retained. A value of
9 ; 0 here requires generated dihedrals be removed if
10 ; * there are any dihedrals on the same central atoms
11 ; specified in the residue topology, or
12 ; * there are other identical generated dihedrals
13 ; sharing the same central atoms, or
14 ; * there are other generated dihedrals sharing the
15 ; same central bond that have fewer hydrogen atoms
16 ; Column 6 : number of neighbors to exclude from non-bonded interactions
17 ; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
18 ; 0 = do not generate such
19 ; Column 8 : 1 = remove proper dihedrals if found centered on the same
20 ; bond as an improper dihedral
21 ; 0 = do not generate such
22 ; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
25 ; now: water, ions, urea, terminal caps, AA's and terminal AA's
48 [ IB+ ] ; big positive ion
88 [ URE ] ; urea added in by EJS, resp charges by Jim Caldwell
170 ; Next are non-terminal AA's
326 C CA CB CG torsion_LEU_C_CA_CB_CG_mult1
327 C CA CB CG torsion_LEU_C_CA_CB_CG_mult2
328 C CA CB CG torsion_LEU_C_CA_CB_CG_mult3
375 N CA CB CG2 torsion_ILE_N_CA_CB_CG2_mult1
376 N CA CB CG2 torsion_ILE_N_CA_CB_CG2_mult2
452 C CA CB CG torsion_ASN_C_CA_CB_CG_mult1
453 C CA CB CG torsion_ASN_C_CA_CB_CG_mult2
454 C CA CB CG torsion_ASN_C_CA_CB_CG_mult3
455 C CA CB CG torsion_ASN_C_CA_CB_CG_mult4
456 C CA CB CG torsion_ASN_C_CA_CB_CG_mult5
457 C CA CB CG torsion_ASN_C_CA_CB_CG_mult6
458 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult1
459 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult2
460 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult3
461 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult4
462 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult5
463 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult6
953 N CA CB CG torsion_ASP_N_CA_CB_CG_mult1
954 N CA CB CG torsion_ASP_N_CA_CB_CG_mult2
955 N CA CB CG torsion_ASP_N_CA_CB_CG_mult3
956 N CA CB CG torsion_ASP_N_CA_CB_CG_mult4
957 N CA CB CG torsion_ASP_N_CA_CB_CG_mult5
958 N CA CB CG torsion_ASP_N_CA_CB_CG_mult6
959 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult1
960 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult2
961 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult3
962 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult4
963 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult5
964 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult6
965 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult1
966 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult2
967 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult3
968 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult4
969 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult5
970 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult6
1027 [ ORN ] ; charges taken from amber99.prm of tinker 4.0
1072 [ DAB ] ; sidechain charges fit to maintain heavy atom charge group trend LYS -> ORN -> DAB
1196 [ HYP ] ; S Park, R J Radmer, T E Klein & V S Pande (submitted).
1358 ; non-terminal acidic AA's
1601 C CA CB CG torsion_LEU_C_CA_CB_CG_mult1
1602 C CA CB CG torsion_LEU_C_CA_CB_CG_mult2
1603 C CA CB CG torsion_LEU_C_CA_CB_CG_mult3
1652 N CA CB CG2 torsion_ILE_N_CA_CB_CG2_mult1
1653 B CA CB CG2 torsion_ILE_N_CA_CB_CG2_mult2
1733 C CA CB CG torsion_ASN_C_CA_CB_CG_mult1
1734 C CA CB CG torsion_ASN_C_CA_CB_CG_mult2
1735 C CA CB CG torsion_ASN_C_CA_CB_CG_mult3
1736 C CA CB CG torsion_ASN_C_CA_CB_CG_mult4
1737 C CA CB CG torsion_ASN_C_CA_CB_CG_mult5
1738 C CA CB CG torsion_ASN_C_CA_CB_CG_mult6
1739 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult1
1740 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult2
1741 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult3
1742 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult4
1743 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult5
1744 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult6
2254 N CA CB CG torsion_ASP_N_CA_CB_CG_mult1
2255 N CA CB CG torsion_ASP_N_CA_CB_CG_mult2
2256 N CA CB CG torsion_ASP_N_CA_CB_CG_mult3
2257 N CA CB CG torsion_ASP_N_CA_CB_CG_mult4
2258 N CA CB CG torsion_ASP_N_CA_CB_CG_mult5
2259 N CA CB CG torsion_ASP_N_CA_CB_CG_mult6
2260 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult1
2261 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult2
2262 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult3
2263 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult4
2264 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult5
2265 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult6
2266 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult1
2267 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult2
2268 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult3
2269 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult4
2270 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult5
2271 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult6
2643 C CA CB CG torsion_LEU_C_CA_CB_CG_mult1
2644 C CA CB CG torsion_LEU_C_CA_CB_CG_mult2
2645 C CA CB CG torsion_LEU_C_CA_CB_CG_mult3
2695 N CA CB CG2 torsion_ILE_N_CA_CB_CG2_mult1
2696 B CA CB CG2 torsion_ILE_N_CA_CB_CG2_mult2
2778 C CA CB CG torsion_ASN_C_CA_CB_CG_mult1
2779 C CA CB CG torsion_ASN_C_CA_CB_CG_mult2
2780 C CA CB CG torsion_ASN_C_CA_CB_CG_mult3
2781 C CA CB CG torsion_ASN_C_CA_CB_CG_mult4
2782 C CA CB CG torsion_ASN_C_CA_CB_CG_mult5
2783 C CA CB CG torsion_ASN_C_CA_CB_CG_mult6
2784 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult1
2785 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult2
2786 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult3
2787 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult4
2788 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult5
2789 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult6
3310 N CA CB CG torsion_ASP_N_CA_CB_CG_mult1
3311 N CA CB CG torsion_ASP_N_CA_CB_CG_mult2
3312 N CA CB CG torsion_ASP_N_CA_CB_CG_mult3
3313 N CA CB CG torsion_ASP_N_CA_CB_CG_mult4
3314 N CA CB CG torsion_ASP_N_CA_CB_CG_mult5
3315 N CA CB CG torsion_ASP_N_CA_CB_CG_mult6
3316 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult1
3317 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult2
3318 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult3
3319 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult4
3320 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult5
3321 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult6
3322 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult1
3323 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult2
3324 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult3
3325 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult4
3326 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult5
3327 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult6