TITLE File : ifp54b7.dat Force field : 54B7 (vacuum simulations) Reference : Schmid et al. Eur. Biophys. J. 2011, in press File content : interaction function parameters Format : GROMOS96 Initial file : PHH, Zuerich, May 2011 Time stamp : PHH, Thu Nov 10 21:45:42 CET 2011 Remark : Change from 53A(B)6 involves peptide phi/psi torsions, choline CH3 atom type, and new vDW parameters for Na+ and Cl-; AIB bulding block added Remark : change relative to corresponding A version involves C12 parameters of atom types OM and NL Remark : PHH, May 2011 - finalized GROMOS11 file distribution - enforced sequential ordering by (central) atom numbers in covalent terms for all files (no effect on GROMOS11 make_top; make_top enforced it anyway, but now, we avoid the big list of warnings) Modifications : [list below changes after May 2011 - with initials, location and date - and update time stamp] PHH, 27.05.2011: Small correction in comments (carbohydrate dihedrals) - data unaltered PHH, 06.06.2011: Small correction in comments (carbohydrate dihedrals) - data unaltered END FORCEFIELD 54B7 END MASSATOMTYPECODE # 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 BONDTYPECODE # Table 2.5.2.1 # GROMOS bond-stretching parameters # # # Bond type code # Force constant # Ideal bond length # Examples of usage in terms of non-bonded atom types # # # ICB(H)[N] CB[N] B0[N] # 1 1.5700e+07 0.1000 # H - OA 750 # 2 1.8700e+07 0.1000 # H - N (all) 895 # 3 1.2300e+07 0.1090 # HC - C 700 # 4 3.7000e+07 0.112 # C - O (CO in heme) 2220 # 5 1.6600e+07 0.1230 # C - O 1200 # 6 1.3400e+07 0.1250 # C - OM 1000 # 7 1.2000e+07 0.1320 # CR1 - NR (6-ring) 1000 # 8 8.8700e+06 0.1330 # H - S 750 # 9 1.0600e+07 0.1330 # C - NT, NL 900 # 10 1.1800e+07 0.1330 # C, CR1 - N, NR, CR1, C (peptide, 5-ring) 1000 # 11 1.0500e+07 0.1340 # C - N, NZ, NE 900 # 12 1.1700e+07 0.1340 # C - NR (no H) (6-ring) 1000 # 13 1.0200e+07 0.1360 # C - OA 900 # 14 1.1000e+07 0.1380 # C - NR (heme) 1000 # 15 8.6600e+06 0.1390 # CH2 - C, CR1 (6-ring) 800 # 16 1.0800e+07 0.1390 # C, CR1 - CH2, C, CR1 (6-ring) 1000 # 17 8.5400e+06 0.1400 # C, CR1, CH2 - NR (6-ring) 800 # 18 8.1800e+06 0.1430 # CHn - OA 800 # 19 9.2100e+06 0.1430 # CHn - OM 900 # 20 6.1000e+06 0.1435 # CHn - OA (sugar) 600 # 21 8.7100e+06 0.1470 # CHn - N, NT, NL, NZ, NE 900 # 22 5.7300e+06 0.1480 # CHn - NR (5-ring) 600 # 23 7.6400e+06 0.1480 # CHn - NR (6-ring) 800 # 24 8.6000e+06 0.1480 # O, OM - P 900 # 25 8.3700e+06 0.1500 # O - S 900 # 26 5.4300e+06 0.1520 # CHn - CHn (sugar) 600 # 27 7.1500e+06 0.1530 # C, CHn - C, CHn 800 # 28 4.8400e+06 0.1610 # OA - P 600 # 29 4.7200e+06 0.1630 # OA - SI 600 # 30 2.7200e+06 0.1780 # FE - C (Heme) # 31 5.9400e+06 0.1780 # CH3 - S 900 # 32 5.6200e+06 0.1830 # CH2 - S 900 # 33 3.5900e+06 0.1870 # CH1 - SI 600 # 34 0.6400e+06 0.198 # NR - FE 120 # 35 0.6280e+06 0.200 # NR (heme) - FE 120 # 36 5.0300e+06 0.2040 # S - S 1000 # 37 0.5400e+06 0.221 # NR - FE 126 # 38 2.3200e+07 0.1000 # HWat - OWat 1110 # 39 1.2100e+07 0.1100 # HChl - CChl 700 # 40 8.1200e+06 0.1758 # CChl - CLChl 1200 # 41 8.0400e+06 0.1530 # ODmso - SDmso 900 # 42 4.9500e+06 0.193799 # SDmso - CDmso 890 # 43 8.1000e+06 0.1760 # CCl4 - CLCl4 1200 # 44 1.3100e+07 0.1265 # CUrea - OUrea 1000 # 45 1.0300e+07 0.135 # CUrea - NUrea 900 # 46 8.7100e+06 0.163299 # HWat - HWat 1110 # 47 2.6800e+06 0.233839 # HChl - CLChl 700 # 48 2.9800e+06 0.290283 # CLChl - CLChl 1200 # 49 2.3900e+06 0.279388 # ODmso - CDmso 890 # 50 2.1900e+06 0.291189 # CDmso - CDmso 890 # 51 3.9700e+06 0.2077 # HMet - CMet 820 # 52 3.0400e+06 0.287407 # CLCl4 - CLCl4 1200 # END #--- BONDANGLETYPECOD # Table 2.5.3.1. # GROMOS bond-angle bending parameters # # # Bond-angle type code # Force constant # Ideal bond angle # Example of usage in terms of non-bonded atom types # # # ICT(H)[N] CT[N] (T0[N]) # 1 380.00 90.00 # NR(heme) - FE - C 90 # 2 420.00 90.00 # NR(heme) - FE - NR(heme) 100 # 3 405.00 96.00 # H - S - CH2 95 # 4 475.00 100.00 # CH2 - S - CH3 110 # 5 420.00 103.00 # OA - P - OA 95 # 6 490.00 104.00 # CH2 - S - S 110 # 7 465.00 108.00 # NR, C, CR1(5-ring) 100 # 8 285.00 109.50 # CHn - CHn - CHn, NR(6-ring) (sugar) 60 # 9 320.00 109.50 # CHn, OA - CHn - OA, NR(ring) (sugar) 68 # 10 380.00 109.50 # H - NL, NT - H, CHn - OA - CHn(sugar) 80 # 11 425.00 109.50 # H - NL - C, CHn H - NT - CHn 90 # 12 450.00 109.50 # X - OA, SI - X 95 # 13 520.00 109.50 # CHn,C - CHn - C, CHn, OA, OM, N, NE 110 # 14 450.00 109.60 # OM - P - OA 95 # 15 530.00 111.00 # CHn - CHn - C, CHn, OA, NR, NT, NL 110 # 16 545.00 113.00 # CHn - CH2 - S 110 # 17 50.00 115.00 # NR(heme) - FE - NR 10 # 18 460.00 115.00 # H - N - CHn 90 # 19 610.00 115.00 # CHn, C - C - OA, N, NT, NL 120 # 20 465.00 116.00 # H - NE - CH2 90 # 21 620.00 116.00 # CH2 - N - CH1 120 # 22 635.00 117.00 # CH3 - N - C, CHn - C - OM 120 # 23 390.00 120.00 # H - NT, NZ, NE - C 70 # 24 445.00 120.00 # H - NT, NZ - H 80 # 25 505.00 120.00 # H - N - CH3, H, HC - 6-ring, H - NT - CHn 90 # 26 530.00 120.00 # P, SI - OA - CHn, P 95 # 27 560.00 120.00 # N, C, CR1 (6-ring, no H) 100 # 28 670.00 120.00 # NZ - C - NZ, NE 120 # 29 780.00 120.00 # OM - P - OM 140 # 30 685.00 121.00 # O - C - CHn, C CH3 - N - CHn 120 # 31 700.00 122.00 # CH1, CH2 - N - C 120 # 32 415.00 123.00 # H - N - C 70 # 33 730.00 124.00 # O - C - OA, N, NT, NL C - NE - CH2 120 # 34 375.00 125.00 # FE - NR - CR1 (5-ring) 60 # 35 750.00 125.00 # - 120 # 36 575.00 126.00 # H, HC - 5-ring 90 # 37 640.00 126.00 # X(noH) - 5-ring 100 # 38 770.00 126.00 # OM - C - OM 120 # 39 760.00 132.00 # 5, 6 ring connnection 100 # 40 2215.00 155.00 # SI - OA - SI 95 # 41 91350.00 180.00 # Fe - C - O (heme) 57 # 42 434.00 109.50 # HWat - OWat - HWat 92 # 43 484.00 107.57 # HChl - CChl - CLChl 105 # 44 632.00 111.30 # CLChl - CChl - CLChl 131 # 45 469.00 97.40 # CDmso - SDmso - CDmso 110 # 46 503.00 106.75 # CDmso - SDmso - ODmso 110 # 47 443.00 108.53 # HMet - OMet - CMet 95 # 48 618.00 109.50 # CLCl4 - CCl4 - CLCl4 131 # 49 507.00 107.60 # FTFE - CTFE - FTFE 100 # 50 448.00 109.50 # HTFE - OTFE - CHTFE 85 # 51 524.00 110.3 # OTFE - CHTFE - CTFE 97 # 52 532.00 111.4 # CHTFE - CTFE - FTFE 95 # 53 636.00 117.2 # NUrea - CUrea - NUrea 120 # 54 690.00 121.4 # OUrea - CUrea - NUrea 120 # END IMPDIHEDRALTYPEC # Table 2.5.4.1 # 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 DIHEDRALTYPECODE # Table 2.5.5.1 (Note: changes with respect to the 43A1 table) # 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 2.67 -1.0 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 3.41 -1.0 1 # OA-CHn-OA-CHn,H (sugar) 0.8 # (sugar: O5-C1-O1-CX_next, glycosidic phi dihedral, for beta anomer, 1-fold term) # 3 4.97 -1.0 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 5.86 -1.0 1 # N-CHn-CHn-OA (lipid) 1.4 # 5 9.35 -1.0 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 9.45 -1.0 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 2.79 +1.0 1 # P-O5*-C5*-C4* (dna) 0.7 # 8 5.35 +1.0 1 # O5*-C5*-C4*-O4* (dna) 1.3 # 9 1.53 -1.0 2 # C1-C2-CAB-CBB (heme) 0.4 # 10 5.86 -1.0 2 # -C-C- 1.4 # 11 7.11 -1.0 2 # -C-OA,OE- (at ring) 1.7 # 12 16.7 -1.0 2 # -C-OA,OE- (carboxyl) 4.0 # 13 24.0 -1.0 2 # CHn-OE-C-CHn (ester lipid) 5.7 # 14 33.5 -1.0 2 # -C-N,NT,NE,NZ,NR- 8.0 # 15 41.8 -1.0 2 # -C-CR1- (6-ring) 10.0 # 16 0.0 +1.0 2 # -CH1(sugar)-NR(base) 0.0 # 17 0.418 +1.0 2 # O-CH1-CHn-no O 0.1 # 18 2.09 +1.0 2 # O-CH1-CHn-O 0.5 # 19 3.14 +1.0 2 # -OA-P- 0.75 # 20 5.09 +1.0 2 # O-P-O- (dna, lipids) 1.2 # 21 16.7 +1.0 2 # -S-S- 4.0 # 22 1.05 +1.0 3 # -OA-P- 0.25 # 23 1.26 +1.0 3 # -CHn-OA(no sugar)- 0.3 # 24 1.30 +1.0 3 # HTFE-OTFE-CHTFE-CTFE 0.3 # 25 2.53 +1.0 3 # O5*-C5*-C4*-O4* (dna) 0.6 # 26 2.93 +1.0 3 # -CH2-S- 0.7 # 27 3.19 +1.0 3 # O-P-O- (dna, lipids) 0.8 # 28 3.65 +1.0 3 # OA-CHn-OA-CHn,H (sugar) 0.9 # (sugar: O5-C1-O1-CX_next, glycosidic phi dihedral, for alpha anomer, 3-fold term) # 29 3.77 +1.0 3 # -C,CHn,SI- 0.9 # 30 3.90 +1.0 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 4.18 +1.0 3 # HC-C-S- 1.0 # 32 4.69 +1.0 3 # AO-CHn-OA-CHn,H (sugar) # (sugar: O5-C1-O1-CX_next, glycosidic phi dihedral, for beta anomer, 3-fold term) # 33 5.44 +1.0 3 # HC-C-C- 1.3 # 34 5.92 +1.0 3 # -CHn,SI-CHn- 1.4 # 35 7.69 +1.0 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 8.62 +1.0 3 # N-CHn-CHn-OA (lipid) 2.1 # 37 9.50 +1.0 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 0.0 +1.0 4 # -NR-FE- 0.0 # 39 1.0 -1.0 6 # -CHn-N,NE- 0.24 # 40 1.0 +1.0 6 # -CHn-C,NR(ring), CR1- 0.24 # 41 3.77 +1.0 6 # -CHn-NT- 0.9 # 42 3.50 -1.0 2 # -CHn-C- 0.84 # 43 2.80 +1.0 3 # -CHn-N- 0.67 # 44 0.70 -1.0 6 # -CHn-N- 0.17 # 45 0.40 +1.0 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 1.000E-3 1.130E-3 1.130E-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 3 #--- 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 #--- 8 NL 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 #--- 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 #--- 54 CH3p 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 #--- 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