; bond as an improper dihedral
; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
- 1 1 3 1 1 3 1 0
+ 1 1 3 1 1 3 1 0
[ ACE ]
[ atoms ]
C O
-C N
[ impropers ]
- -C CA N H improper_Z_N_X_Y
- CA +N C O improper_O_C_X_Y
+ -C CA N H improper_Z_N_X_Y
+ CA +N C O improper_O_C_X_Y
[ ARG ]
[ atoms ]
- N opls_238 -0.500 1
+ N opls_238 -0.500 1
H opls_241 0.300 1
- CA opls_224B 0.140 1
- HA opls_140 0.060 1
- CB opls_136 -0.120 2
- HB1 opls_140 0.060 2
- HB2 opls_140 0.060 2
- CG opls_308 -0.050 3
- HG1 opls_140 0.060 3
- HG2 opls_140 0.060 3
- CD opls_307 0.190 4
- HD1 opls_140 0.060 4
- HD2 opls_140 0.060 4
- NE opls_303 -0.700 5
- HE opls_304 0.440 5
- CZ opls_302 0.640 5
+ CA opls_224B 0.140 1
+ HA opls_140 0.060 1
+ CB opls_136 -0.120 2
+ HB1 opls_140 0.060 2
+ HB2 opls_140 0.060 2
+ CG opls_308 -0.050 3
+ HG1 opls_140 0.060 3
+ HG2 opls_140 0.060 3
+ CD opls_307 0.190 4
+ HD1 opls_140 0.060 4
+ HD2 opls_140 0.060 4
+ NE opls_303 -0.700 5
+ HE opls_304 0.440 5
+ CZ opls_302 0.640 5
NH1 opls_300 -0.800 6
HH11 opls_301 0.460 6
HH12 opls_301 0.460 6
HD2 opls_140 0.060 4
NE opls_749 -0.620 5
HE opls_304 0.350 5; guessed charge
- CZ opls_752 0.550 6
+ CZ opls_752 0.550 6
NH1 opls_750 -0.785 6
- HH1 opls_301 0.340 6; guessed charge
+ HH1 opls_301 0.340 6; guessed charge
NH2 opls_751 -0.785 7
- HH21 opls_301 0.360 7; guessed charge
+ HH21 opls_301 0.360 7; guessed charge
HH22 opls_301 0.360 7; guessed charge
C opls_235 0.500 8
O opls_236 -0.500 8
CB CG
CG OD1
CG OD2
- C O
- -C N
+ C O
+ -C N
[ dihedrals ] ; override some with residue-specific ones
N CA CB CG dih_ASP_chi1_N_C_C_C
CG CB CA C dih_ASP_chi1_C_C_C_CO
[ impropers ]
- -C CA N H improper_Z_N_X_Y
- CA +N C O improper_O_C_X_Y
- CB OD1 CG OD2 improper_O_C_X_Y
+ -C CA N H improper_Z_N_X_Y
+ CA +N C O improper_O_C_X_Y
+ CB OD1 CG OD2 improper_O_C_X_Y
[ ASPH ]
[ atoms ]
- N opls_238 -0.500 0
- H opls_241 0.300 0
- CA opls_224B 0.140 1
- HA opls_140 0.060 1
+ N opls_238 -0.500 0
+ H opls_241 0.300 0
+ CA opls_224B 0.140 1
+ HA opls_140 0.060 1
CB opls_136 -0.120 2
HB1 opls_140 0.060 2
HB2 opls_140 0.060 2
N CA CB CG dih_GLN_chi1_N_C_C_C
CG CB CA C dih_GLN_chi1_C_C_C_CO
CB CG CD NE2 dih_GLN_chi3_C_C_CO_N
- CG CD OE1 HE1 dih_GLN_chi4_C_C_O_H
+ CG CD OE1 HE1 dih_GLN_chi4_C_C_O_H
[ impropers ]
- -C CA N H improper_Z_N_X_Y
- CA +N C O improper_O_C_X_Y
- CG NE2 CD OE1 improper_O_C_X_Y
- CD HE21 NE2 HE22 improper_Z_N_X_Y
- HE1 OE1 CD NE2 improper_O_C_X_Y
+ -C CA N H improper_Z_N_X_Y
+ CA +N C O improper_O_C_X_Y
+ CG NE2 CD OE1 improper_O_C_X_Y
+ CD HE21 NE2 HE22 improper_Z_N_X_Y
+ HE1 OE1 CD NE2 improper_O_C_X_Y
[ GLU ]
CG CB CA C dih_HIS_chi1_C_C_C_CO
CA CB CG ND1 dih_HIS_chi2_C_C_C_N
[ impropers ]
- -C CA N H improper_Z_N_X_Y
- CA +N C O improper_O_C_X_Y
- ND1 CD2 CG CB improper_Z_CA_X_Y
- CG CE1 ND1 HD1 improper_Z_N_X_Y
- CG NE2 CD2 HD2 improper_Z_CA_X_Y
- ND1 NE2 CE1 HE1 improper_Z_CA_X_Y
+ -C CA N H improper_Z_N_X_Y
+ CA +N C O improper_O_C_X_Y
+ ND1 CD2 CG CB improper_Z_CA_X_Y
+ CG CE1 ND1 HD1 improper_Z_N_X_Y
+ CG NE2 CD2 HD2 improper_Z_CA_X_Y
+ ND1 NE2 CE1 HE1 improper_Z_CA_X_Y
-[ HISE ]
+[ HISE ]
[ atoms ]
N opls_238 -0.500 1
H opls_241 0.300 1
CA opls_224B 0.140 1
HA opls_140 0.060 1
CB opls_505 -0.005 2
- HB1 opls_140 0.060 2
- HB2 opls_140 0.060 2
+ HB1 opls_140 0.060 2
+ HB2 opls_140 0.060 2
CG opls_507 -0.015 3
ND1 opls_511 -0.490 3
CD2 opls_508 0.015 4
- HD2 opls_146 0.115 4
- CE1 opls_506 0.182 5
+ HD2 opls_146 0.115 4
+ CE1 opls_506 0.295 5
HE1 opls_146 0.115 5
NE2 opls_503 -0.570 6
HE2 opls_504 0.420 6
CH3 HH33
-C N
[ impropers ]
- -C CH3 N H improper_Z_N_X_Y
-
+ -C CH3 N H improper_Z_N_X_Y
+
[ NH2 ]
[ atoms ]
- N opls_237 -0.760 1
+ N opls_237 -0.760 1
H1 opls_240 0.380 1
H2 opls_240 0.380 1
[ bonds ]
-C N
- N H1
+ N H1
N H2
[ impropers ]
- -C H1 N H2 improper_Z_N_X_Y
+ -C H1 N H2 improper_Z_N_X_Y
-[ NHE ]
+[ NHE ]
; same as NH2
[ atoms ]
- N opls_237 -0.760 1
+ N opls_237 -0.760 1
H1 opls_240 0.380 1
H2 opls_240 0.380 1
[ bonds ]
-C N
- N H1
+ N H1
N H2
[ impropers ]
- -C H1 N H2 improper_Z_N_X_Y
-
+ -C H1 N H2 improper_Z_N_X_Y
+
[ PHE ]
[ atoms ]
N opls_238 -0.500 1
C O
-C N
[ impropers ]
- -C CA N H improper_Z_N_X_Y
- CA +N C O improper_O_C_X_Y
- CG CE2 CD2 HD2 improper_Z_CA_X_Y
- CD2 CZ CE2 HE2 improper_Z_CA_X_Y
- CD1 CZ CE1 HE1 improper_Z_CA_X_Y
- CG CE1 CD1 HD1 improper_Z_CA_X_Y
- CD1 CD2 CG CB improper_Z_CA_X_Y
- CE1 CE2 CZ OH improper_Z_CA_X_Y
+ -C CA N H improper_Z_N_X_Y
+ CA +N C O improper_O_C_X_Y
+ CG CE2 CD2 HD2 improper_Z_CA_X_Y
+ CD2 CZ CE2 HE2 improper_Z_CA_X_Y
+ CD1 CZ CE1 HE1 improper_Z_CA_X_Y
+ CG CE1 CD1 HD1 improper_Z_CA_X_Y
+ CD1 CD2 CG CB improper_Z_CA_X_Y
+ CE1 CE2 CZ OH improper_Z_CA_X_Y
[ VAL ]
H opls_241 0.300 1
CA opls_224B 0.140 1
HA opls_140 0.060 1
- CB opls_137 -0.060 2
+ CB opls_137 -0.060 2
HB opls_140 0.060 2
CG1 opls_135 -0.180 3
HG11 opls_140 0.060 3
; Use at your own risk!
[ DMSO ]
[ atoms ]
-OD opls_125 -0.459 1
-SD opls_124 0.139 1
-CD1 opls_139 -0.020 1
-HD11 opls_140 0.060 1
-HD12 opls_140 0.060 1
-HD13 opls_140 0.060 1
-CD2 opls_139 -0.020 1
-HD21 opls_140 0.060 1
-HD22 opls_140 0.060 1
-HD23 opls_140 0.060 1
+OD opls_125 -0.459 1
+SD opls_124 0.139 1
+CD1 opls_139 -0.020 1
+HD11 opls_140 0.060 1
+HD12 opls_140 0.060 1
+HD13 opls_140 0.060 1
+CD2 opls_139 -0.020 1
+HD21 opls_140 0.060 1
+HD22 opls_140 0.060 1
+HD23 opls_140 0.060 1
[ bonds ]
- OD SD
- SD CD1
- SD CD2
+ OD SD
+ SD CD1
+ SD CD2
CD1 HD11
- CD1 HD12
- CD1 HD13
- CD2 HD21
- CD2 HD22
- CD2 HD23
+ CD1 HD12
+ CD1 HD13
+ CD2 HD21
+ CD2 HD22
+ CD2 HD23