TITLE File : 56a6@CARBO.ifp Force field : 56A6@CARBO (condensed-phase simulations) Reference : Hansen & Hunenberger. J. Comput. Chem. 2011, 32, 998-1032 File content : Interaction function parameters Format : GROMOS11 Initial file : HALVOR 56A6@CARBO --- PHH, HSH Zuerich, Oct. 2011 Time stamp : PHH, Fri Aug 3 17:09:49 CEST 2012 Remark : ******************************************************************************** **** topologies must be built using a make_top version of June 2012 or later *** ******************************************************************************** Reason: make_top must recognize negative dihedral-angle type codes in patches, which indicate that, if present, an existing dihedral angle with the given type code must be removed (used in HO2C, HO3C, HO4C, HO6C and C1OH patches for carbohydrates to delete existing T2 or T6/T7 dihedrals assuming a OC instead of a OH) Remark : Change from 53A(B)6 involves a reparametrization of the carbohydrates. There are three new atom types (Or, CH0r, CH1r) and the parameters of an existing atom type (CH2r) are slightly altered. Besides the latter (slight) change, the force field can be used with 53A(B)6 for other biomolecules Remark : This file only differs from the 53A6 file in the VdW parameters of atom types CH2r, in the three additional atom types Or, CH0r and CH1r, and in additional carbohydrate-specific dihedral angles Remark : There is no B force-field version for this set (use 54B7 instead) Remark : Versions beyond 54A(B)7 [including 54C(D)7, 53A(B)6@OXY, 56A(B)6@CARBO] are only available in GROMOS11 format (i.e. all after the release of May 2011) Remark : PHH, Nov 2011 - finalized GROMOS11 files for local usage only (no web distribution yet) Modifications : [list below changes after Nov 2011 - with initials, location and date - and update time stamp] PHH, 09.11.2011: Renamed 56A6_CARBO to 56A6@CARBO (@: force-field variant; _: auxiliary mtb). PHH, 09.11.2011: Reintroduced a FORCEFIELD block in all GROMOS11 files. PHH, 26.06.2012: Introduced MAKETOPVERSION blocks in all GROMOS11 files END FORCEFIELD 56A6@CARBO END MAKETOPVERSION 1.1 END MASSATOMTYPECODE # NRMATY NMATY 21 80 # Table 2.4.1 # GROMOS mass atom type codes, masses and names # # mass atom type code # mass # mass atom name # # # N ATMAS ATMASN 1 1.008 H 3 13.019 CH1 4 14.027 CH2 5 15.035 CH3 6 16.043 CH4 12 12.011 C 14 14.0067 N 16 15.9994 O 19 18.9984 F 23 22.9898 NA 24 24.305 MG 28 28.08 SI 31 30.9738 P 32 32.06 S 35 35.453 CL 39 39.948 AR 40 40.08 CA 56 55.847 FE 63 63.546 CU 65 65.37 ZN 80 79.904 BR END BONDSTRETCHTYPECODE # NRBTY NBTY 52 52 # GROMOS bond-stretching parameters # # # Bond type code # Quartic bond-stretch force constant # Harmonic bond-stretch force constant # Ideal bond length # Examples of usage in terms of non-bonded atom types # # # ICB(H)[N] CB[N] HB[N] B0[N] # 1 1.5700000e+07 3.1400000e+05 1.0000000e-01 # H - OA 750 # 2 1.8700000e+07 3.7400000e+05 1.0000000e-01 # H - N (all) 895 # 3 1.2300000e+07 2.9227260e+05 1.0900000e-01 # HC - C 700 # 4 3.7000000e+07 9.2825600e+05 1.1200000e-01 # C - O (CO in heme) 2220 # 5 1.6600000e+07 5.0228280e+05 1.2300000e-01 # C - O 1200 # 6 1.3400000e+07 4.1875000e+05 1.2500000e-01 # C - OM 1000 # 7 1.2000000e+07 4.1817600e+05 1.3200000e-01 # CR1 - NR (6-ring) 1000 # 8 8.8700000e+06 3.1380286e+05 1.3300000e-01 # H - S 750 # 9 1.0600000e+07 3.7500680e+05 1.3300000e-01 # C - NT, NL 900 # 10 1.1800000e+07 4.1746040e+05 1.3300000e-01 # C, CR1 - N, NR, CR1, C (peptide, 5-ring) 1000 # 11 1.0500000e+07 3.7707600e+05 1.3400000e-01 # C - N, NZ, NE 900 # 12 1.1700000e+07 4.2017040e+05 1.3400000e-01 # C - NR (no H) (6-ring) 1000 # 13 1.0200000e+07 3.7731840e+05 1.3600000e-01 # C - OA 900 # 14 1.1000000e+07 4.1896800e+05 1.3800000e-01 # C - NR (heme) 1000 # 15 8.6600000e+06 3.3463972e+05 1.3900000e-01 # CH2 - C, CR1 (6-ring) 800 # 16 1.0800000e+07 4.1733360e+05 1.3900000e-01 # C, CR1 - CH2, C, CR1 (6-ring) 1000 # 17 8.5400000e+06 3.3476800e+05 1.4000000e-01 # C, CR1, CH2 - NR (6-ring) 800 # 18 8.1800000e+06 3.3454564e+05 1.4300000e-01 # CHn - OA 800 # 19 9.2100000e+06 3.7667058e+05 1.4300000e-01 # CHn - OM 900 # 20 6.1000000e+06 2.5122545e+05 1.4350000e-01 # CHn - OA (sugar) 600 # 21 8.7100000e+06 3.7642878e+05 1.4700000e-01 # CHn - N, NT, NL, NZ, NE 900 # 22 5.7300000e+06 2.5101984e+05 1.4800000e-01 # CHn - NR (5-ring) 600 # 23 7.6400000e+06 3.3469312e+05 1.4800000e-01 # CHn - NR (6-ring) 800 # 24 8.6000000e+06 3.7674880e+05 1.4800000e-01 # O, OM - P 900 # 25 8.3700000e+06 3.7665000e+05 1.5000000e-01 # O - S 900 # 26 5.4300000e+06 2.5090944e+05 1.5200000e-01 # CHn - CHn (sugar) 600 # 27 7.1500000e+06 3.3474870e+05 1.5300000e-01 # C, CHn - C, CHn 800 # 28 4.8400000e+06 2.5091528e+05 1.6100000e-01 # OA - P 600 # 29 4.7200000e+06 2.5081136e+05 1.6300000e-01 # OA - SI 600 # 30 2.7200000e+06 1.7236096e+05 1.7800000e-01 # FE - C (Heme) # 31 5.9400000e+06 3.7640592e+05 1.7800000e-01 # CH3 - S 900 # 32 5.6200000e+06 3.7641636e+05 1.8300000e-01 # CH2 - S 900 # 33 3.5900000e+06 2.5107742e+05 1.8700000e-01 # CH1 - SI 600 # 34 6.4000000e+05 5.0181120e+04 1.9800000e-01 # NR - FE 120 # 35 6.2800000e+05 5.0240000e+04 2.0000000e-01 # NR (heme) - FE 120 # 36 5.0300000e+06 4.1865696e+05 2.0400000e-01 # S - S 1000 # 37 5.4000000e+05 5.2748280e+04 2.2100000e-01 # NR - FE 126 # 38 2.3200000e+07 4.6400000e+05 1.0000000e-01 # HWat - OWat 1110 # 39 1.2100000e+07 2.9282000e+05 1.1000000e-01 # HChl - CChl 700 # 40 8.1200000e+06 5.0190759e+05 1.7580000e-01 # CChl - CLChl 1200 # 41 8.0400000e+06 3.7641672e+05 1.5300000e-01 # ODmso - SDmso 900 # 42 4.9500000e+06 3.7182472e+05 1.9379900e-01 # SDmso - CDmso 890 # 43 8.1000000e+06 5.0181120e+05 1.7600000e-01 # CCl4 - CLCl4 1200 # 44 1.3100000e+07 4.1925895e+05 1.2650000e-01 # CUrea - OUrea 1000 # 45 1.0300000e+07 3.7543500e+05 1.3500000e-01 # CUrea - NUrea 900 # 46 8.7100000e+06 4.6453153e+05 1.6329900e-01 # HWat - HWat 1110 # 47 2.6800000e+06 2.9308843e+05 2.3383900e-01 # HChl - CLChl 700 # 48 2.9800000e+06 5.0221475e+05 2.9028300e-01 # CLChl - CLChl 1200 # 49 2.3900000e+06 3.7311559e+05 2.7938800e-01 # ODmso - CDmso 890 # 50 2.1900000e+06 3.7138473e+05 2.9118900e-01 # CDmso - CDmso 890 # 51 3.9700000e+06 3.4252596e+05 2.0770000e-01 # HMet - CMet 820 # 52 3.0400000e+06 5.0222492e+05 2.8740700e-01 # CLCl4 - CLCl4 1200 # END BONDANGLEBENDTYPECODE # NRTTY NTTY 54 54 # GROMOS bond-angle bending parameters # # # Bond-angle type code # Non-harmonic force constant # Harmonic force constant # Ideal bond angle # Example of usage in terms of non-bonded atom types # # # ICT(H)[N] CT[N] CHT[N] (T0[N]) # 1 3.8000000e+02 1.1550101e-01 9.0000000e+01 # NR(heme) - FE - C 90 # 2 4.2000000e+02 1.2768574e-01 9.0000000e+01 # NR(heme) - FE - NR(heme) 100 # 3 4.0500000e+02 1.2177061e-01 9.6000000e+01 # H - S - CH2 95 # 4 4.7500000e+02 1.4008261e-01 1.0000000e+02 # CH2 - S - CH3 110 # 5 4.2000000e+02 1.2122177e-01 1.0300000e+02 # OA - P - OA 95 # 6 4.9000000e+02 1.4028506e-01 1.0400000e+02 # CH2 - S - S 110 # 7 4.6500000e+02 1.2788754e-01 1.0800000e+02 # NR, C, CR1(5-ring) 100 # 8 2.8500000e+02 7.6912479e-02 1.0950000e+02 # CHn - CHn - CHn, NR(6-ring) (sugar) 60 # 9 3.2000000e+02 8.6386140e-02 1.0950000e+02 # CHn, OA - CHn - OA, NR(ring) (sugar) 68 # 10 3.8000000e+02 1.0262668e-01 1.0950000e+02 # H - NL, NT - H, CHn - OA - CHn(sugar) 80 # 11 4.2500000e+02 1.1480708e-01 1.0950000e+02 # H - NL - C, CHn H - NT - CHn 90 # 12 4.5000000e+02 1.2157397e-01 1.0950000e+02 # X - OA, SI - X 95 # 13 5.2000000e+02 1.4052124e-01 1.0950000e+02 # CHn,C - CHn - C, CHn, OA, OM, N, NE 110 # 14 4.5000000e+02 1.2142334e-01 1.0960000e+02 # OM - P - OA 95 # 15 5.3000000e+02 1.4048747e-01 1.1100000e+02 # CHn - CHn - C, CHn, OA, NR, NT, NL 110 # 16 5.4500000e+02 1.4045138e-01 1.1300000e+02 # CHn - CH2 - S 110 # 17 5.0000000e+01 1.2296570e-02 1.1500000e+02 # NR(heme) - FE - NR 10 # 18 4.6000000e+02 1.1488482e-01 1.1500000e+02 # H - N - CHn 90 # 19 6.1000000e+02 1.5241650e-01 1.1500000e+02 # CHn, C - C - OA, N, NT, NL 120 # 20 4.6500000e+02 1.1421859e-01 1.1600000e+02 # H - NE - CH2 90 # 21 6.2000000e+02 1.5236094e-01 1.1600000e+02 # CH2 - N - CH1 120 # 22 6.3500000e+02 1.5336019e-01 1.1700000e+02 # CH3 - N - C, CHn - C - OM 120 # 23 3.9000000e+02 8.8910434e-02 1.2000000e+02 # H - NT, NZ, NE - C 70 # 24 4.4500000e+02 1.0147593e-01 1.2000000e+02 # H - NT, NZ - H 80 # 25 5.0500000e+02 1.1518373e-01 1.2000000e+02 # H - N - CH3, H, HC - 6-ring, H - NT - CHn 90 # 26 5.3000000e+02 1.2089532e-01 1.2000000e+02 # P, SI - OA - CHn, P 95 # 27 5.6000000e+02 1.2774922e-01 1.2000000e+02 # N, C, CR1 (6-ring, no H) 100 # 28 6.7000000e+02 1.5288018e-01 1.2000000e+02 # NZ - C - NZ, NE 120 # 29 7.8000000e+02 1.7801113e-01 1.2000000e+02 # OM - P - OM 140 # 30 6.8500000e+02 1.5312732e-01 1.2100000e+02 # O - C - CHn, C CH3 - N - CHn 120 # 31 7.0000000e+02 1.5317431e-01 1.2200000e+02 # CH1, CH2 - N - C 120 # 32 4.1500000e+02 8.8743846e-02 1.2300000e+02 # H - N - C 70 # 33 7.3000000e+02 1.5266919e-01 1.2400000e+02 # O - C - OA, N, NT, NL C - NE - CH2 120 # 34 3.7500000e+02 7.6490216e-02 1.2500000e+02 # FE - NR - CR1 (5-ring) 60 # 35 7.5000000e+02 1.5314080e-01 1.2500000e+02 # - 120 # 36 5.7500000e+02 1.1448735e-01 1.2600000e+02 # H, HC - 5-ring 90 # 37 6.4000000e+02 1.2744672e-01 1.2600000e+02 # X(noH) - 5-ring 100 # 38 7.7000000e+02 1.5336544e-01 1.2600000e+02 # OM - C - OM 120 # 39 7.6000000e+02 1.2775497e-01 1.3200000e+02 # 5, 6 ring connnection 100 # 40 2.2150000e+03 1.2112698e-01 1.5500000e+02 # SI - OA - SI 95 # 41 9.1350000e+04 7.2640156e-02 1.8000000e+02 # Fe - C - O (heme) 57 # 42 4.3400000e+02 1.1724316e-01 1.0950000e+02 # HWat - OWat - HWat 92 # 43 4.8400000e+02 1.3376523e-01 1.0757000e+02 # HChl - CChl - CLChl 105 # 44 6.3200000e+02 1.6689058e-01 1.1130000e+02 # CLChl - CChl - CLChl 131 # 45 4.6900000e+02 1.4024534e-01 9.7400000e+01 # CDmso - SDmso - CDmso 110 # 46 5.0300000e+02 1.4026005e-01 1.0675000e+02 # CDmso - SDmso - ODmso 110 # 47 4.4300000e+02 1.2108416e-01 1.0853000e+02 # HMet - OMet - CMet 95 # 48 6.1800000e+02 1.6704740e-01 1.0950000e+02 # CLCl4 - CCl4 - CLCl4 131 # 49 5.0700000e+02 1.4008648e-01 1.0760000e+02 # FTFE - CTFE - FTFE 100 # 50 4.4800000e+02 1.2103261e-01 1.0950000e+02 # HTFE - OTFE - CHTFE 85 # 51 5.2400000e+02 1.4017954e-01 1.1030000e+02 # OTFE - CHTFE - CTFE 97 # 52 5.3200000e+02 1.4025677e-01 1.1140000e+02 # CHTFE - CTFE - FTFE 95 # 53 6.3600000e+02 1.5305438e-01 1.1720000e+02 # NUrea - CUrea - NUrea 120 # 54 6.9000000e+02 1.5294820e-01 1.2140000e+02 # OUrea - CUrea - NUrea 120 # END IMPDIHEDRALTYPECODE # NRQTY NQTY 3 3 # GROMOS improper (harmonic) dihedral angle parameters # # # Improper dihedral-angle type code # Force constant # Ideal improper dihedral angle # Example of usage # # # ICQ(H)[N] CQ[N] (Q0[N]) # 1 0.0510 0.0 # planar groups 40 # 2 0.102 35.26439 # tetrahedral centres 80 # 3 0.204 0.0 # heme iron 160 # END TORSDIHEDRALTYPECODE # NRPTY NPTY 53 53 # GROMOS (trigonometric) dihedral torsional angle parameters # # # Dihedral-angle type code # Force constant # Phase shift # Multiplicity # Example of usage in terms of non-bonded atom types # # # ICP(H)[N] CP[N] PD[N] NP[N] # 1 2.670 180.0 1 # CHn-CHn-CHn-OA (sugar) 0.6 # (sugar: [prior to 56A6_CARBO] C4-C5-C6-O6, omega dihedral, specific to residue with syn C4,C5 like Gal, 1-fold term) # 2 3.410 180.0 1 # OA-CHn-OA-CHn,H (beta sugar) 0.8 # (sugar: [prior to 56A6_CARBO] O5-C1-O1-CX_next, glycosidic phi dihedral, for beta anomer, 1-fold term) # 3 4.970 180.0 1 # OA-CHn-CHn-OA (sugar) 1.2 # (sugar: [prior to 56A6_CARBO] O5-C5-C6-O6, omega-tilde dihedral, for residue with syn C4,C5 like Gal, 1-fold term) # 4 5.860 180.0 1 # N-CHn-CHn-OA (lipid) 1.4 # 5 9.350 180.0 1 # OA-CHn-CHn-OA (sugar) 2.2 # (sugar: [prior to 56A6_CARBO] O5-C5-C6-O6, omega-tilde dihedral, for residue with anti C4,C5 like Glc, 1-fold term) # 6 9.450 180.0 1 # OA-CHn-OA-CHn,H (alpha sugar) 2.3 # (sugar: [prior to 56A6_CARBO] O5-C1-O1-CX_next, glycosidic phi dihedral, for alpha anomer, 1-fold term) # 7 2.790 0.0 1 # P-O5*-C5*-C4* (dna) 0.7 # 8 5.350 0.0 1 # O5*-C5*-C4*-O4* (dna) 1.3 # 9 1.530 180.0 2 # C1-C2-CAB-CBB (heme) 0.4 # 10 5.860 180.0 2 # -C-C- 1.4 # 11 7.110 180.0 2 # -C-OA,OE- (at ring) 1.7 # 12 16.700 180.0 2 # -C-OA,OE- (carboxyl) 4.0 # 13 24.000 180.0 2 # CHn-OE-C-CHn (ester lipid) 5.7 # 14 33.500 180.0 2 # -C-N,NT,NE,NZ,NR- 8.0 # 15 41.800 180.0 2 # -C-CR1- (6-ring) 10.0 # 16 0.000 0.0 2 # -CH1(sugar)-NR(base) 0.0 # 17 0.418 0.0 2 # O-CH1-CHn-no O 0.1 # 18 2.090 0.0 2 # O-CH1-CHn-O 0.5 # 19 3.140 0.0 2 # -OA-P- 0.75 # 20 5.090 0.0 2 # O-P-O- (dna, lipids) 1.2 # 21 16.700 0.0 2 # -S-S- 4.0 # 22 1.050 0.0 3 # -OA-P- 0.25 # 23 1.260 0.0 3 # -CHn-OA(no sugar)- 0.3 # 24 1.300 0.0 3 # HTFE-OTFE-CHTFE-CTFE 0.3 # 25 2.530 0.0 3 # O5*-C5*-C4*-O4* (dna) 0.6 # 26 2.930 0.0 3 # -CH2-S- 0.7 # 27 3.190 0.0 3 # O-P-O- (dna, lipids) 0.8 # 28 3.650 0.0 3 # OA-CHn-OA-CHn,H (alpha sugar) 0.9 # (sugar: [prior to 56A6_CARBO] O5-C1-O1-CX_next, glycosidic phi dihedral, for alpha anomer, 3-fold term) # 29 3.770 0.0 3 # -C,CHn,SI- 0.9 # 30 3.900 0.0 3 # CHn-CHn-OA-H (sugar) 0.9 # (sugar: [prior to 56A6_CARBO] C(n-1)-Cn-On-Hn with n=2,3,4,6, chi dihedrals, including glycosidic psi dihedral) # 31 4.180 0.0 3 # HC-C-S- 1.0 # 32 4.690 0.0 3 # AO-CHn-OA-CHn,H (beta sugar) # (sugar: [prior to 56A6_CARBO] O5-C1-O1-CX_next, glycosidic phi dihedral, for beta anomer, 3-fold term) # 33 5.440 0.0 3 # HC-C-C- 1.3 # 34 5.920 0.0 3 # -CHn,SI-CHn- 1.4 # 35 7.690 0.0 3 # OA-CHn-CHn-OA (sugar) 1.8 # (sugar: [prior to 56A6_CARBO] O5-C5-C6-O6, omega-tilde dihedral, for residue with syn C4,C5 like Gal, 3-fold term) # 36 8.620 0.0 3 # N-CHn-CHn-OA (lipid) 2.1 # 37 9.500 0.0 3 # OA-CHn-CHn-OA (sugar) 2.3 # (sugar: [prior to 56A6_CARBO] O5-C5-C6-O6, omega-tilde dihedral, for residue with anti C4,C5 like Glc, 3-fold term) # 38 0.000 0.0 4 # -NR-FE- 0.0 # 39 1.000 180.0 6 # -CHn-N,NE- 0.24 # 40 1.000 0.0 6 # -CHn-C,NR(ring), CR1- 0.24 # 41 3.770 0.0 6 # -CHn-NT- 0.9 # # NEW - FOR THE 56A6_CARBO # # T-index refers to Table 6 of Hansen & Hunenberger, J. Comput. Chem. 2011, 32, 998-1032 # # ICP(H)[N] CP[N] PD[N] NP[N] # # T1: 56A6_CARBO X-C-C-X; X not H (generic CC - unaltered from 53A6) -> is type 34 # 42 4.900 0.0 3 # T2: 56A6_CARBO X-C-O-X; X not H (generic CO) # 43 2.400 0.0 3 # T3: 56A6_CARBO X-C-O-H (generic hydroxyl) # 44 7.000 180.0 1 # T4: 56A6_CARBO Or-CH*r-O-X (exo-anomeric) # 45 2.000 180.0 1 # T5: 56A6_CARBO CH*r-Or-CH*r-O (anomeric) # 46 2.500 60.0 1 # T6: 56A6_CARBO Xr-CH*r-O-CH* (exocyclic methoxyl) # 47 2.500 -60.0 1 # T7: 56A6_CARBO Xr-CH*r-O-CH* (exocyclic methoxyl) # 48 1.500 60.0 1 # T8: 56A6_CARBO Xr-CH*r-CH*-CH*' (exocyclic ethyl) # 49 1.500 -60.0 1 # T9: 56A6_CARBO Xr-CH*r-CH*-CH*' (exocyclic ethyl) # 50 1.000 60.0 1 # T10: 56A6_CARBO Xr-CH*r-CH*-O (exocyclic oxymethyl) # 51 1.000 -60.0 1 # T11: 56A6_CARBO Xr-CH*r-CH*-O (exocyclic oxymethyl) # 52 4.500 180.0 1 # T12: 56A6_CARBO Ox-X-X-Ox; not type T13 (oxygen-oxygen gauche) # 53 1.000 180.0 1 # T13: 56A6_CARBO Ox-X-X-Or (oxygen-oxygen intracyclic) # END SINGLEATOMLJPAIR # # normal van der Waals parameters # third neighbour van der Waals parameters # selection of van der Waals (repulsive) parameters # #number of atom types # NRATT 56 # # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) #--- 1 O 0.04756 1.000E-3 1.130E-3 0.0 #CS6 CS12 parameters LJ14PAIR 0.04756 0.8611E-3 1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 #--- 2 OM 0.04756 0.8611E-3 1.841E-3 3.068E-3 #CS6 CS12 parameters LJ14PAIR 0.04756 0.8611E-3 1 1 2 1 2 2 2 3 2 3 3 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 #--- 3 OA 0.04756 1.100E-3 1.227E-3 0.0 #CS6 CS12 parameters LJ14PAIR 0.04756 1.125E-3 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 2 2 1 1 #--- 4 OE 0.04756 1.100E-3 1.227E-3 0.0 #CS6 CS12 parameters LJ14PAIR 0.04756 1.125E-3 1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 #--- 5 OW 0.05116 1.623E-3 1.623E-3 0.0 #CS6 CS12 parameters LJ14PAIR 0.05116 1.623E-3 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 2 2 1 1 #--- 6 N 0.04936 1.523E-3 1.943E-3 0.0 #CS6 CS12 parameters LJ14PAIR 0.04936 1.301E-3 2 2 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 2 1 1 #--- 7 NT 0.04936 1.523E-3 2.250E-3 0.0 #CS6 CS12 parameters LJ14PAIR 0.04936 1.301E-3 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 2 2 1 1 #--- 8 NL 0.04936 1.523E-3 3.068E-3 0.0 #CS6 CS12 parameters LJ14PAIR 0.04936 1.301E-3 2 2 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 2 1 1 #--- 9 NR 0.04936 1.523E-3 1.841E-3 0.0 #CS6 CS12 parameters LJ14PAIR 0.04936 1.301E-3 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 2 2 1 1 #--- 10 NZ 0.04936 1.523E-3 2.148E-3 0.0 #CS6 CS12 parameters LJ14PAIR 0.04936 1.301E-3 2 2 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 2 1 1 #--- 11 NE 0.04936 1.523E-3 1.984E-3 0.0 #CS6 CS12 parameters LJ14PAIR 0.04936 1.301E-3 2 2 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 2 1 1 #--- 12 C 0.04838 2.222E-3 0.0 0.0 #CS6 CS12 parameters LJ14PAIR 0.04838 1.837E-3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- 13 CH0 0.04896 14.330E-3 0.0 0.0 #CS6 CS12 parameters LJ14PAIR 0.04838 1.837E-3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- 14 CH1 0.07790 9.850E-3 0.0 0.0 #CS6 CS12 parameters LJ14PAIR 0.05396 1.933E-3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- 15 CH2 0.08642 5.828E-3 0.0 0.0 #CS6 CS12 parameters LJ14PAIR 0.06873 2.1775964E-3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- 16 CH3 0.09805 5.162E-3 0.0 0.0 #CS6 CS12 parameters LJ14PAIR 0.08278 2.455782E-3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- 17 CH4 0.1148 5.862E-3 0.0 0.0 #CS6 CS12 parameters LJ14PAIR 0.1148 5.862E-3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- 18 CH2r 0.08564 5.297E-3 0.0 0.0 #CS6 CS12 parameters LJ14PAIR 0.06873 1.36E-3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- 19 CR1 0.07425 3.888E-3 0.0 0.0 #CS6 CS12 parameters LJ14PAIR 0.07435 2.886E-3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- 20 HC 0.0092 0.123E-3 0.0 0.0 #CS6 CS12 parameters LJ14PAIR 0.0092 0.123E-3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- 21 H 0.0 0.0 0.0 0.0 #CS6 CS12 parameters LJ14PAIR 0.0 0.0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- 22 DUM 0.0 0.0 0.0 0.0 #CS6 CS12 parameters LJ14PAIR 0.0 0.0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- 23 S 0.09992 3.616E-3 0.0 0.0 #CS6 CS12 parameters LJ14PAIR 0.09992 3.616E-3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- 24 CU1+ 0.02045 0.07159E-3 0.2250E-3 0.0 #CS6 CS12 parameters LJ14PAIR 0.02045 0.07159E-3 2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 #--- 25 CU2+ 0.02045 0.07159E-3 0.4091E-3 0.0 #CS6 CS12 parameters LJ14PAIR 0.02045 0.07159E-3 2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 #--- 26 FE 0.0 0.0 0.0 0.0 #CS6 CS12 parameters LJ14PAIR 0.0 0.0 2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 #--- 27 ZN2+ 0.02045 0.09716E-3 0.09716E-3 0.0 #CS6 CS12 parameters LJ14PAIR 0.02045 0.09716E-3 2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 #--- 28 MG2+ 0.008080 0.05838E-3 0.05838E-3 0.0 #CS6 CS12 parameters LJ14PAIR 0.008080 0.05838E-3 2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 #--- 29 CA2+ 0.03170 0.7057E-3 0.7057E-3 0.0 #CS6 CS12 parameters LJ14PAIR 0.03170 0.7057E-3 2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 #--- 30 P,SI 0.1214 4.711E-3 4.711E-3 0.0 #CS6 CS12 parameters LJ14PAIR 0.1214 4.711E-3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- 31 AR 0.07915 3.138E-3 0.0 0.0 #CS6 CS12 parameters LJ14PAIR 0.07915 3.138E-3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- 32 F 0.03432 0.8722E-3 1.227E-3 0.0 #CS6 CS12 parameters LJ14PAIR 0.03432 0.8722E-3 1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 #--- 33 CL 0.09362 3.911E-3 0.0 0.0 #CS6 CS12 parameters LJ14PAIR 0.09362 3.911E-3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- 34 BR 0.16630 8.092E-3 0.0 0.0 #CS6 CS12 parameters LJ14PAIR 0.16630 8.092E-3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- 35 CMet 0.09421 4.400E-3 0.0 0.0 #CS6 CS12 parameters LJ14PAIR 0.09421 4.400E-3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- 36 OMet 0.04756 1.525E-3 1.525E-3 0.0 #CS6 CS12 parameters LJ14PAIR 0.04756 1.525E-3 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 2 2 1 1 #--- 37 NA+ 0.008489 0.1450E-3 0.1450E-3 0.0 #CS6 CS12 parameters LJ14PAIR 0.008489 0.1450E-3 2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 #--- 38 CL- 0.1175 10.340E-3 10.340E-3 10.340E-3 #CS6 CS12 parameters LJ14PAIR 0.1175 10.340E-3 1 1 2 1 2 2 2 3 2 3 3 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 #--- 39 CChl 0.051292 2.0160E-3 0.0 0.0 #CS6 CS12 parameters LJ14PAIR 0.051292 2.0160E-3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- 40 CLChl 0.091141 3.7101E-3 0.0 0.0 #CS6 CS12 parameters LJ14PAIR 0.091141 3.7101E-3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- 41 HChl 0.00614 0.065574E-3 0.0 0.0 #CS6 CS12 parameters LJ14PAIR 0.00614 0.065574E-3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- 42 SDmso 0.10277 4.6366E-3 0.0 0.0 #CS6 CS12 parameters LJ14PAIR 0.10277 4.6366E-3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- 43 CDmso 0.09805 5.1620E-3 0.0 0.0 #CS6 CS12 parameters LJ14PAIR 0.09805 5.1620E-3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- 44 ODmso 0.047652 0.86686E-3 1.125E-3 0.0 #CS6 CS12 parameters LJ14PAIR 0.047652 0.86686E-3 1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 #--- 45 CCl4 0.051292 2.7568E-3 0.0 0.0 #CS6 CS12 parameters LJ14PAIR 0.051292 2.7568E-3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- 46 CLCl4 0.087201 3.5732E-3 0.0 0.0 #CS6 CS12 parameters LJ14PAIR 0.087201 3.5732E-3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- 47 FTFE 0.03432 1.000E-3 1.000E-3 0.0 #CS6 CS12 parameters LJ14PAIR 0.03432 1.000E-3 1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 #--- 48 CTFE 0.04838 1.837E-3 0.0 0.0 #CS6 CS12 parameters LJ14PAIR 0.04838 1.837E-3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- 49 CHTFE 0.08429 5.077E-3 0.0 0.0 #CS6 CS12 parameters LJ14PAIR 0.08429 5.077E-3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- 50 OTFE 0.04756 1.227E-3 1.227E-3 0.0 #CS6 CS12 parameters LJ14PAIR 0.04756 1.227E-3 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 #--- 51 CUrea 0.069906 3.6864E-3 0.0 0.0 #CS6 CS12 parameters LJ14PAIR 0.069906 3.6864E-3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- 52 OUrea 0.04862 1.2609E-3 1.2609E-3 0.0 #CS6 CS12 parameters LJ14PAIR 0.04862 1.2609E-3 1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 #--- 53 NUrea 0.057903 1.9877E-3 1.9877E-3 0.0 #CS6 CS12 parameters LJ14PAIR 0.057903 1.9877E-3 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 2 2 1 1 #--- 54 Or 0.04756 1.100E-3 1.227E-3 0.0 #CS6 CS12 parameters LJ14PAIR 0.04756 0.685E-3 1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 #--- 55 CH0r 0.04896 14.330E-3 0.0 0.0 #CS6 CS12 parameters LJ14PAIR for now using 1-4 params as for CH2r 0.06873 1.36E-3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- 56 CH1r 0.07790 9.850E-3 0.0 0.0 #CS6 CS12 parameters LJ14PAIR for now using 1-4 params as for CH2r 0.06873 1.36E-3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- END MIXEDATOMLJPAIR # # normal van der Waals parameters for mixed atom type pairs (I,J) # 39 40 4.6754E-3 7.4813E-6 4.6754E-3 7.4813E-6 39 41 0.3622E-3 0.1745E-6 0.3622E-3 0.1745E-6 40 41 0.6493E-3 0.3266E-6 0.6493E-3 0.3266E-6 END SPECATOMLJPAIR # # NEW - FOR THE 56A6_CARBO # # N-index refers to Table 5 of Hansen & Hunenberger, J. Comput. Chem. 2011, 32, 998-1032 # # TYPE C12 C6 # # N1: 56A6_CARBO H-O-X-Or (lactol) # 1 0.70E-6 0.0 # # N2: 56A6_CARBO H-O-Xr-Xr-Xr (hydroxyl) # 2 0.35E-6 0.0 # # N3: 56A6_CARBO CH*-Xr-Xr-CH*r (substituent to ring) # 3 3.33986E-6 5.689469E-3 # # N4: 56A6_CARBO O-Xr-Xr-CH*r (substituent to ring) # 4 2.5E-6 3.268799E-3 # # N5: 56A6_CARBO O-Xr-Xr-Xr-CH*r (Hassel-Ottar) # 5 8.4108E-6 4.110135E-3 # END