TITLE File : 54a8.ifp Force field : 54A8 (condensed-phase simulations) Reference : Reif et al. J. Chem. Theory Comput. 2012, in press File content : Interaction function parameters Format : GROMOS11 Initial file : MMR, PHH, CO Vienna/Zuerich, June 2012 Time stamp : PHH, Tue Jun 12 17:53:59 CEST 2012 Remark : ******************************************************************************** **** topologies must be built using a make_top version of June 2012 or later *** ******************************************************************************** Reason: make_top must recognize negative IAC in patches, which indicate the closest preceding atom with the indicated atom name (used in COO- and BOO- patches to locate the preceding CA) Remark : Change from 54A(B)7 involves a reparametrization of the charged amino-acid sidechains, of the charged peptide termini, of DPPC, and of uronate residues Remark : This file only differs from the 54A7 file in the vdW parameters of atom types NL and CH3p, and in the vdW selection matrix for OM-CH3p (I-I in 54A8 vs III-I in 54A7; affects DPPC, where the change of Poger, made from 53A6 to 54A7, is "reverted" because CH3p is now bigger) Remark : There is no B force-field version for this set (use 54B7 instead) Remark : Versions beyond 54A(B)7 [including 53A(B)6@OXY and 56A(B)6@CARBO] are only available in GROMOS11 format (release of May 2011) Remark : PHH, June 2012 - finalized for distribution on www.gromos.net Modifications : [list below changes after June 2012 - with initials, location and date - and update time stamp] END FORCEFIELD 54A8 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 5 5 # 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 # 4 0.0510 180.0 # planar groups 40 # 5 0.102 -35.26439 # tetrahedral centres 80 # END TORSDIHEDRALTYPECODE # NRPTY NPTY 45 45 # 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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 # 42 3.50 180.0 2 # -CHn-C- 0.84 # 43 2.80 0.0 3 # -CHn-N- 0.67 # 44 0.70 180.0 6 # -CHn-N- 0.17 # 45 0.40 0.0 6 # -CHn-C- 0.10 # END SINGLEATOMLJPAIR # Table 2.5.6.2.2 (Note: changes with respect to the 43A1 table) # GROMOS 45A3 normal van der Waals parameters # Table 2.5.6.3.1 (Note: changes with respect to the 43A1 table) # third neighbour van der Waals parameters # Table 2.5.6.2.4 (Note: changes with respect to the 43A1 table) # Selection of van der Waals (repulsive) parameters # #number of atom types # NRATT 54 # # 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 1 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 #--- 2 OM 0.04756 0.8611E-3 1.841E-3 3.068E-3 #CS6 CS12 parameters LJ14PAIR 0.04756 0.8611E-3 # Change 54A7->54A8 --- OM(IAC=2)-CH3p(IAC=54) back to C12 comination 1-1 instead of 3-1 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 #--- 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 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 #--- 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 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 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 1 #--- # Change 54A7->54A8 --- NL(IAC=8) gets a smaller C12 of type 2 (3.068E-3->2.015E-3) 8 NL 0.04936 1.523E-3 2.015E-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 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 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 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 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 #--- 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 #--- 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 #--- 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 #--- 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 #--- 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 #--- 18 CH2r 0.08564 5.297E-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 #--- 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 #--- 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 #--- 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 #--- 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 #--- 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 #--- 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 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 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 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 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 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 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 #--- 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 #--- 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 #--- 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 #--- 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 #--- 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 #--- 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 1 #--- 37 NA+ 0.0088792 0.2700E-3 0.2700E-3 0.0 #CS6 CS12 parameters LJ14PAIR 0.0088792 0.2700E-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 1 #--- 38 CL- 0.11318 7.776E-3 7.776E-3 7.776E-3 #CS6 CS12 parameters LJ14PAIR 0.11318 7.776E-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 #--- 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 #--- 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 #--- 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 #--- 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 #--- 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 #--- 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 #--- 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 #--- 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 #--- 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 #--- 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 #--- 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 #--- 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 #--- 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 #--- 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 #--- 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 1 #--- # Change 54A7->54A8 --- CH3p(IAC=54) gets a larger C12 of type 1 (5.162E-3->8.05E-3) 54 CH3p 0.09805 8.05E-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 #--- END MIXEDATOMLJPAIR # Table 2.5.6.2.5 # GROMOS 43A1 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 # no special LJ pairs for now END