***************************************************** * AMBER Bond Angle and Dihedral Parameter Optimiser * * * * v3.0.0 * * * * Written by: * * Robin Betz (2011) * * Ross Walker (2004) * * The Walker Molecular Dynamics Lab * * University of California, San Diego * * La Jolla, California, 92092 * * USA * ***************************************************** ************************************************************************************* Execution started at: | Mon Jun 16 12:19:33 2014 | | Random seed = 1402946373 Reading job control file: job_fit.in Job Control: Read a total of 26 lines from job_control file. 19 options set. Reading prmtop file : a.prmtop Prmtop (info): Successfully read in saved parameter information Prmtop (unique): Found 8 unique bonds. Prmtop (unique): Found 16 unique angles. Prmtop (unique): Found 23 unique dihedrals. Prmtop (unique): Found 38 unique dihedral terms. Reading mdcrd file: A_valid_structures.mdcrd Reading mdcrd file : A_valid_structures.mdcrd Coordinate file passed format check Reading energy file or directory : quantum_A.dat --------------------------------------------------------------------- | OPTIONS SUMMARY | | --------------- | | Summary of Run Type Options: | | Run Mode = FIT, Minimiser = GENETIC | | Function to be Fit = SUM_SQUARES_AMBER_STANDARD | | | | Terms to be fit: | | UNIQUE_BONDS = 8, UNIQUE ANGLES = 16, UNIQUE DIHEDRALS = 23 | | NBONDS = 31, NANGLES = 54, NDIHEDRALS = 105 | | Total dimensions of fit = 8 | | | | Sample structures for least squares fit = 20 | | | | | | Energy Correction Term (K) = -466524.47375400 | | | | OPTIMIZATIONS = 50 | | MAX GENERATIONS = 10000 | | MUTATION RATE = 0.10 | | | | Estimate Memory Usage (per cpu): | | Coordinate info will be read from disk as required. | | OPTION STORAGE = 87 bytes | | PRMTOP STORAGE = 502650 bytes | | COORDINATE STORAGE = 16520 bytes | | GA ARRAY STORAGE = 3200 bytes | | | | TOTAL ESTIMATED MEMORY USAGE = 522457 bytes | | | --------------------------------------------------------------------- WARNING: C -N -CT-C dihedral is missing 4 data points in the range 1.8850 to 3.1416 radians. WARNING: N -CT-C -N dihedral is missing 5 data points in the range 1.8850 to 3.1416 radians. WARNING: Insufficient dihedral information in sample structures. Your settings require at least 10 samples with data at least every 0.314 radians (18.00 degrees). Either 1) Add the missing input data or 2) Set DIHEDRAL_SPAN to a smaller value or 3) Set BOUNDS_CHECK to warn (not recommended). Please read the help and/or documentation. ------------------------------- INITIAL PARAMETERS -------------------------------- Parameters for force field equation: AMBER_STANDARD: (* means parameter is NOT constant during fit) K = -466524.473754 kcal/mol (CT-HC) Kr = 340.0000 kcal/(mol A)^2, r_eq = 1.0900 A (CT-H1) Kr = 340.0000 kcal/(mol A)^2, r_eq = 1.0900 A (N -H ) Kr = 434.0000 kcal/(mol A)^2, r_eq = 1.0100 A (C -O ) Kr = 570.0000 kcal/(mol A)^2, r_eq = 1.2290 A (C -N ) Kr = 490.0000 kcal/(mol A)^2, r_eq = 1.3350 A (CT-C ) Kr = 317.0000 kcal/(mol A)^2, r_eq = 1.5220 A (CT-CT) Kr = 310.0000 kcal/(mol A)^2, r_eq = 1.5260 A (N -CT) Kr = 337.0000 kcal/(mol A)^2, r_eq = 1.4490 A (C -N -H ) Kt = 50.0000 kcal/(mol rad)^2, th_eq = 120.0001 deg (HC-CT-C ) Kt = 50.0000 kcal/(mol rad)^2, th_eq = 109.5000 deg (HC-CT-HC) Kt = 35.0000 kcal/(mol rad)^2, th_eq = 109.5000 deg (H1-CT-CT) Kt = 50.0000 kcal/(mol rad)^2, th_eq = 109.5000 deg (H1-CT-C ) Kt = 50.0000 kcal/(mol rad)^2, th_eq = 109.5000 deg (CT-CT-HC) Kt = 50.0000 kcal/(mol rad)^2, th_eq = 109.5000 deg (H -N -CT) Kt = 50.0000 kcal/(mol rad)^2, th_eq = 118.0401 deg (N -CT-H1) Kt = 50.0000 kcal/(mol rad)^2, th_eq = 109.5000 deg (H1-CT-H1) Kt = 35.0000 kcal/(mol rad)^2, th_eq = 109.5000 deg (O -C -N ) Kt = 80.0000 kcal/(mol rad)^2, th_eq = 122.9001 deg (C -N -CT) Kt = 50.0000 kcal/(mol rad)^2, th_eq = 121.9001 deg (CT-C -O ) Kt = 80.0000 kcal/(mol rad)^2, th_eq = 120.4001 deg (CT-C -N ) Kt = 70.0000 kcal/(mol rad)^2, th_eq = 116.6000 deg (CT-CT-C ) Kt = 63.0000 kcal/(mol rad)^2, th_eq = 111.1000 deg (N -CT-CT) Kt = 80.0000 kcal/(mol rad)^2, th_eq = 109.7000 deg (N -CT-C ) Kt = 63.0000 kcal/(mol rad)^2, th_eq = 110.1000 deg (O -C -N -H ) Kp = 2.0000 kcal/mol, Np = 1.0000, Phase = 0.0000 Deg (O -C -N -H ) Kp = 2.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (C -N -CT-H1) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (HC-CT-C -O ) Kp = 0.8000 kcal/mol, Np = 1.0000, Phase = 0.0000 Deg (HC-CT-C -O ) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (HC-CT-C -O ) Kp = 0.0800 kcal/mol, Np = 3.0000, Phase = 180.0001 Deg (HC-CT-C -N ) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (CT-C -N -H ) Kp = 2.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (HC-CT-CT-C ) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (H1-CT-CT-HC) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (H1-CT-C -O ) Kp = 0.8000 kcal/mol, Np = 1.0000, Phase = 0.0000 Deg (H1-CT-C -O ) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (H1-CT-C -O ) Kp = 0.0800 kcal/mol, Np = 3.0000, Phase = 180.0001 Deg (H1-CT-C -N ) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (H -N -CT-H1) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (H -N -CT-CT) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (H -N -CT-C ) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (N -CT-CT-HC) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg IMP (C -CT-N -H ) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (O -C -N -CT) Kp = 2.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (C -N -CT-CT) Kp = 0.5300 kcal/mol, Np = 1.0000, Phase = 0.0000 Deg (C -N -CT-CT) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (C -N -CT-CT) Kp = 0.1500 kcal/mol, Np = 3.0000, Phase = 180.0001 Deg (C -N -CT-CT) Kp = 0.5000 kcal/mol, Np = 4.0000, Phase = 180.0001 Deg (C -N -CT-C )*Kp = 1.7000 kcal/mol, Np = 1.0000, Phase = 0.0000 Deg (C -N -CT-C )*Kp = 2.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (C -N -CT-C )*Kp = 0.0000 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (C -N -CT-C )*Kp = 0.0000 kcal/mol, Np = 4.0000, Phase = 0.0000 Deg (CT-C -N -CT) Kp = 2.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (CT-CT-C -O ) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (CT-CT-C -N ) Kp = 0.0700 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (CT-CT-C -N ) Kp = 0.1000 kcal/mol, Np = 4.0000, Phase = 0.0000 Deg (N -CT-C -O ) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (N -CT-C -N )*Kp = 0.8000 kcal/mol, Np = 1.0000, Phase = 180.0001 Deg (N -CT-C -N )*Kp = 0.8500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (N -CT-C -N )*Kp = 0.0000 kcal/mol, Np = 3.0000, Phase = 180.0001 Deg (N -CT-C -N )*Kp = 0.0000 kcal/mol, Np = 4.0000, Phase = 0.0000 Deg IMP (CT-N -C -O ) Kp = 10.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg ----------------------------------------------------------------------------------- Sum of squares for initial parameters = 3717020.1589778299 kcal^2/mol^2 R^2 value for initial parameters = 0.944033 Calculated energy with initial parameters for structure 1 = -466496.560876 KCal/mol Actual energy for structure 1 should be = -466326.093676 KCal/mol --------------------------GENETIC ALGORITHM MINIMISATION --------------------------- Minimising function SUM_SQUARES_AMBER_STANDARD, using the GENETIC ALGORITHM Running SIMPLEX REFINEMENT every 5 converged gen, then break for 5 ------------------------------------------------------------------------------------- GENERATIONS_TO_CONVERGE = 20 MAX_GENERATIONS = 10000 CONV_LIMIT = 1.00E+01 OPTIMIZATIONS = 50 PARENT_PERCENT = 0.25 SEARCH_SPACE = -1.00 MAX_GENERATIONS = 10000 ------------------------------------ CONVERGENCE ------------------------------------ Gen 0: Best= 3320316.40608 Mean= 3.6858e+06 Elapsed= 0/3 Gen 1: Best= 3146790.67176 Mean= 3.4806e+06 Elapsed= 1/3 Gen 2: Best= 3072846.33697 Mean= 3.2935e+06 Elapsed= 2/3 Gen 3: Best= 3038229.53008 Mean= 3.1975e+06 Conv= 0/20 Gen 4: Best= 3009564.82194 Mean= 3.1199e+06 Conv= 0/20 Gen 5: Best= 2964649.67508 Mean= 3.0349e+06 Conv= 0/20 Gen 6: Best= 2945129.12147 Mean= 2.9991e+06 Conv= 0/20 Gen 7: Best= 2933207.90049 Mean= 2.9633e+06 Conv= 0/20 Gen 8: Best= 2914745.91949 Mean= 2.9428e+06 Conv= 0/20 Gen 9: Best= 2907738.85660 Mean= 2.9282e+06 Conv= 0/20 Gen 10: Best= 2902787.64114 Mean= 2.9189e+06 Conv= 0/20 Gen 11: Best= 2902787.64114 Mean= 2.9147e+06 Conv= 1/20 Gen 12: Best= 2900838.63568 Mean= 2.9251e+06 Conv= 0/20 Gen 13: Best= 2896972.47993 Mean= 2.9215e+06 Conv= 0/20 Gen 14: Best= 2896938.59560 Mean= 2.9353e+06 Conv= 0/20 Gen 15: Best= 2896553.93285 Mean= 2.9241e+06 Conv= 0/20 Gen 16: Best= 2896282.01123 Mean= 2.9321e+06 Conv= 0/20 Gen 17: Best= 2896001.88968 Mean= 2.9518e+06 Conv= 0/20 Gen 18: Best= 2895718.30239 Mean= 2.9214e+06 Conv= 0/20 Gen 19: Best= 2895681.16092 Mean= 2.9347e+06 Conv= 0/20 Gen 20: Best= 2895610.63935 Mean= 2.9463e+06 Conv= 0/20 Gen 21: Best= 2895531.64387 Mean= 2.9155e+06 Conv= 0/20 Gen 22: Best= 2895464.07916 Mean= 2.911e+06 Conv= 0/20 Gen 23: Best= 2895460.53121 Mean= 2.9289e+06 Conv= 0/20 Gen 24: Best= 2895427.01719 Mean= 2.9226e+06 Conv= 0/20 Gen 25: Best= 2895067.58732 Mean= 2.936e+06 Conv= 0/20 Gen 26: Best= 2894334.37825 Mean= 2.9752e+06 Conv= 0/20 Gen 27: Best= 2894187.81713 Mean= 2.9481e+06 Conv= 0/20 Gen 28: Best= 2894182.94960 Mean= 2.9151e+06 Conv= 0/20 Gen 29: Best= 2894182.94960 Mean= 2.9114e+06 Conv= 1/20 Gen 30: Best= 2894177.88800 Mean= 2.9206e+06 Conv= 0/20 Gen 31: Best= 2894167.09967 Mean= 2.9255e+06 Conv= 0/20 Gen 32: Best= 2894167.09967 Mean= 2.9555e+06 Conv= 1/20 Gen 33: Best= 2894167.09967 Mean= 2.9309e+06 Conv= 2/20 Gen 34: Best= 2894165.43067 Mean= 2.9304e+06 Conv= 0/20 Gen 35: Best= 2894165.31759 Mean= 2.9148e+06 Conv= 0/20 Gen 36: Best= 2894165.30114 Mean= 2.9318e+06 Conv= 0/20 Gen 37: Best= 2894165.11115 Mean= 2.9349e+06 Conv= 0/20 Gen 38: Best= 2894165.11115 Mean= 2.937e+06 Conv= 1/20 Gen 39: Best= 2894165.11115 Mean= 2.9681e+06 Conv= 2/20 Gen 40: Best= 2894165.11115 Mean= 2.9219e+06 Conv= 3/20 Gen 41: Best= 2894165.11115 Mean= 2.9184e+06 Conv= 4/20 Gen 42: Best= 2894165.10948 Mean= 2.912e+06 Conv= 0/20 Gen 43: Best= 2894165.10948 Mean= 2.9502e+06 Conv= 1/20 Gen 44: Best= 2894165.10948 Mean= 2.9127e+06 Conv= 2/20 Gen 45: Best= 2894165.10948 Mean= 2.9265e+06 Conv= 3/20 Gen 46: Best= 2894165.10948 Mean= 2.9501e+06 Conv= 4/20 Gen 47: Best= 2894165.10948 Mean= 2.9279e+06 Conv= 5/20 Gen 48: Best= 2330119.02335 Mean= 2.8899e+06 Conv= 0/20 Gen 49: Best= 2330119.02335 Mean= 2.9253e+06 Conv= 1/20 Gen 50: Best= 2330119.02335 Mean= 2.8742e+06 Conv= 2/20 Gen 51: Best= 2330119.02335 Mean= 2.8608e+06 Conv= 3/20 Gen 52: Best= 2330119.02335 Mean= 2.7191e+06 Conv= 4/20 Gen 53: Best= 2286573.16700 Mean= 2.8771e+06 Conv= 0/20 Gen 54: Best= 2286573.16700 Mean= 2.6376e+06 Conv= 1/20 Gen 55: Best= 2277049.96466 Mean= 2.6671e+06 Conv= 0/20 Gen 56: Best= 2274091.67188 Mean= 2.7237e+06 Conv= 0/20 Gen 57: Best= 2267903.31133 Mean= 2.7029e+06 Conv= 0/20 Gen 58: Best= 2261281.90343 Mean= 2.7161e+06 Conv= 0/20 Gen 59: Best= 2260599.84902 Mean= 2.7426e+06 Conv= 0/20 Gen 60: Best= 2260599.84902 Mean= 2.754e+06 Conv= 1/20 Gen 61: Best= 2259564.96720 Mean= 2.6633e+06 Conv= 0/20 Gen 62: Best= 2259127.61275 Mean= 2.7526e+06 Conv= 0/20 Gen 63: Best= 2259127.61275 Mean= 2.8052e+06 Conv= 1/20 Gen 64: Best= 2259127.61275 Mean= 2.8515e+06 Conv= 2/20 Gen 65: Best= 2259127.61275 Mean= 2.7805e+06 Conv= 3/20 Gen 66: Best= 2259087.82560 Mean= 2.755e+06 Conv= 0/20 Gen 67: Best= 2259087.82560 Mean= 2.8277e+06 Conv= 1/20 Gen 68: Best= 2259087.34983 Mean= 2.7422e+06 Conv= 0/20 Gen 69: Best= 2259079.95602 Mean= 2.7587e+06 Conv= 0/20 Gen 70: Best= 2259079.37994 Mean= 2.7977e+06 Conv= 0/20 Gen 71: Best= 2259071.22464 Mean= 2.6524e+06 Conv= 0/20 Gen 72: Best= 2259071.22464 Mean= 2.8514e+06 Conv= 1/20 Gen 73: Best= 2259071.22464 Mean= 2.7315e+06 Conv= 2/20 Gen 74: Best= 2259070.92999 Mean= 2.796e+06 Conv= 0/20 Gen 75: Best= 2259070.92999 Mean= 2.7658e+06 Conv= 1/20 Gen 76: Best= 2259070.92999 Mean= 2.788e+06 Conv= 2/20 Gen 77: Best= 2259070.92999 Mean= 2.5866e+06 Conv= 3/20 Gen 78: Best= 2259070.92999 Mean= 2.7525e+06 Conv= 4/20 Gen 79: Best= 2259070.92999 Mean= 2.794e+06 Conv= 5/20 Gen 80: Best= 2127935.13215 Mean= 2.6256e+06 Conv= 0/20 Gen 81: Best= 2127935.13215 Mean= 2.7704e+06 Conv= 1/20 Gen 82: Best= 2127935.13215 Mean= 2.9675e+06 Conv= 2/20 Gen 83: Best= 2127935.13215 Mean= 2.7622e+06 Conv= 3/20 Gen 84: Best= 2127935.13215 Mean= 2.9507e+06 Conv= 4/20 Gen 85: Best= 2127935.13215 Mean= 2.928e+06 Conv= 5/20 Gen 86: Best= 2127935.13215 Mean= 2.687e+06 Conv= 6/20 Gen 87: Best= 2114615.84229 Mean= 2.6005e+06 Conv= 0/20 Gen 88: Best= 2114615.84229 Mean= 2.6953e+06 Conv= 1/20 Gen 89: Best= 2114615.84229 Mean= 2.8153e+06 Conv= 2/20 Gen 90: Best= 2114615.84229 Mean= 2.7859e+06 Conv= 3/20 Gen 91: Best= 2114615.84229 Mean= 2.6272e+06 Conv= 4/20 Gen 92: Best= 2114615.84229 Mean= 2.7596e+06 Conv= 5/20 Gen 93: Best= 2114615.84229 Mean= 2.7001e+06 Conv= 6/20 Gen 94: Best= 2096845.25042 Mean= 2.6332e+06 Conv= 0/20 Gen 95: Best= 2096845.25042 Mean= 2.7216e+06 Conv= 1/20 Gen 96: Best= 2096845.25042 Mean= 2.7477e+06 Conv= 2/20 Gen 97: Best= 2096845.25042 Mean= 2.6415e+06 Conv= 3/20 Gen 98: Best= 2096845.25042 Mean= 2.6198e+06 Conv= 4/20 Gen 99: Best= 2096845.25042 Mean= 2.7022e+06 Conv= 5/20 Gen 100: Best= 2096845.25042 Mean= 2.8081e+06 Conv= 6/20 Gen 101: Best= 2096845.25042 Mean= 2.7337e+06 Conv= 7/20 Gen 102: Best= 2096845.25042 Mean= 2.6826e+06 Conv= 8/20 Gen 103: Best= 2096845.25042 Mean= 2.6472e+06 Conv= 9/20 Gen 104: Best= 2096845.25042 Mean= 2.6961e+06 Conv= 10/20 Gen 105: Best= 2096845.25042 Mean= 2.7394e+06 Conv= 11/20 Gen 106: Best= 2096845.25042 Mean= 2.6386e+06 Conv= 12/20 Gen 107: Best= 2096845.25042 Mean= 2.7347e+06 Conv= 13/20 Gen 108: Best= 2095576.94253 Mean= 2.6656e+06 Conv= 0/20 Gen 109: Best= 2095576.94253 Mean= 2.6154e+06 Conv= 1/20 Gen 110: Best= 2095576.94253 Mean= 2.7008e+06 Conv= 2/20 Gen 111: Best= 2095576.94253 Mean= 2.8909e+06 Conv= 3/20 Gen 112: Best= 2095576.94253 Mean= 2.6537e+06 Conv= 4/20 Gen 113: Best= 2095576.94253 Mean= 2.5847e+06 Conv= 5/20 Gen 114: Best= 2095576.94253 Mean= 2.8513e+06 Conv= 6/20 Gen 115: Best= 2095569.08448 Mean= 2.4833e+06 Conv= 0/20 Gen 116: Best= 2095569.08448 Mean= 2.7354e+06 Conv= 1/20 Gen 117: Best= 2095569.08448 Mean= 2.6227e+06 Conv= 2/20 Gen 118: Best= 2095569.08448 Mean= 2.6381e+06 Conv= 3/20 Gen 119: Best= 2095569.08448 Mean= 2.5998e+06 Conv= 4/20 Gen 120: Best= 2095569.08448 Mean= 2.655e+06 Conv= 5/20 Gen 121: Best= 2095569.08448 Mean= 2.5679e+06 Conv= 6/20 Gen 122: Best= 2095569.08401 Mean= 2.6909e+06 Conv= 0/20 Gen 123: Best= 2095569.08401 Mean= 2.6232e+06 Conv= 1/20 Gen 124: Best= 2095569.08401 Mean= 2.6411e+06 Conv= 2/20 Gen 125: Best= 2095569.08401 Mean= 2.6715e+06 Conv= 3/20 Gen 126: Best= 2095569.08401 Mean= 2.5996e+06 Conv= 4/20 Gen 127: Best= 2095569.08401 Mean= 2.5561e+06 Conv= 5/20 Gen 128: Best= 2095569.08401 Mean= 2.8022e+06 Conv= 6/20 Gen 129: Best= 2095569.08390 Mean= 2.6566e+06 Conv= 0/20 Gen 130: Best= 2095569.08390 Mean= 2.6459e+06 Conv= 1/20 Gen 131: Best= 2095569.08390 Mean= 2.7095e+06 Conv= 2/20 Gen 132: Best= 2095569.08390 Mean= 2.625e+06 Conv= 3/20 Gen 133: Best= 2095569.08390 Mean= 2.6073e+06 Conv= 4/20 Gen 134: Best= 2095569.08390 Mean= 2.6887e+06 Conv= 5/20 Gen 135: Best= 2095569.08390 Mean= 2.6724e+06 Conv= 6/20 Gen 136: Best= 2095569.08390 Mean= 2.6051e+06 Conv= 7/20 Gen 137: Best= 2095569.08390 Mean= 2.6182e+06 Conv= 8/20 Gen 138: Best= 2095569.08390 Mean= 2.7372e+06 Conv= 9/20 Gen 139: Best= 2095569.08390 Mean= 2.6778e+06 Conv= 10/20 Gen 140: Best= 2095569.08390 Mean= 2.6703e+06 Conv= 11/20 Gen 141: Best= 2095569.08390 Mean= 2.7236e+06 Conv= 12/20 Gen 142: Best= 2095569.08390 Mean= 2.617e+06 Conv= 13/20 Gen 143: Best= 2095569.08390 Mean= 2.6036e+06 Conv= 14/20 Gen 144: Best= 2095569.08390 Mean= 2.5703e+06 Conv= 15/20 Gen 145: Best= 2095569.08390 Mean= 2.6689e+06 Conv= 16/20 Gen 146: Best= 2095569.08390 Mean= 2.7121e+06 Conv= 17/20 Gen 147: Best= 2095569.08390 Mean= 2.5611e+06 Conv= 18/20 Gen 148: Best= 2095569.08390 Mean= 2.6229e+06 Conv= 19/20 Gen 149: Best= 2095569.08390 Mean= 2.6561e+06 Conv= 20/20 | Took 150 generations to converge. ------------------------------- FINAL PARAMETERS --------------------------------- Parameters for force field equation: AMBER_STANDARD: (* means parameter is NOT constant during fit) K = -466524.473754 kcal/mol (CT-HC) Kr = 340.0000 kcal/(mol A)^2, r_eq = 1.0900 A (CT-H1) Kr = 340.0000 kcal/(mol A)^2, r_eq = 1.0900 A (N -H ) Kr = 434.0000 kcal/(mol A)^2, r_eq = 1.0100 A (C -O ) Kr = 570.0000 kcal/(mol A)^2, r_eq = 1.2290 A (C -N ) Kr = 490.0000 kcal/(mol A)^2, r_eq = 1.3350 A (CT-C ) Kr = 317.0000 kcal/(mol A)^2, r_eq = 1.5220 A (CT-CT) Kr = 310.0000 kcal/(mol A)^2, r_eq = 1.5260 A (N -CT) Kr = 337.0000 kcal/(mol A)^2, r_eq = 1.4490 A (C -N -H ) Kt = 50.0000 kcal/(mol rad)^2, th_eq = 120.0001 deg (HC-CT-C ) Kt = 50.0000 kcal/(mol rad)^2, th_eq = 109.5000 deg (HC-CT-HC) Kt = 35.0000 kcal/(mol rad)^2, th_eq = 109.5000 deg (H1-CT-CT) Kt = 50.0000 kcal/(mol rad)^2, th_eq = 109.5000 deg (H1-CT-C ) Kt = 50.0000 kcal/(mol rad)^2, th_eq = 109.5000 deg (CT-CT-HC) Kt = 50.0000 kcal/(mol rad)^2, th_eq = 109.5000 deg (H -N -CT) Kt = 50.0000 kcal/(mol rad)^2, th_eq = 118.0401 deg (N -CT-H1) Kt = 50.0000 kcal/(mol rad)^2, th_eq = 109.5000 deg (H1-CT-H1) Kt = 35.0000 kcal/(mol rad)^2, th_eq = 109.5000 deg (O -C -N ) Kt = 80.0000 kcal/(mol rad)^2, th_eq = 122.9001 deg (C -N -CT) Kt = 50.0000 kcal/(mol rad)^2, th_eq = 121.9001 deg (CT-C -O ) Kt = 80.0000 kcal/(mol rad)^2, th_eq = 120.4001 deg (CT-C -N ) Kt = 70.0000 kcal/(mol rad)^2, th_eq = 116.6000 deg (CT-CT-C ) Kt = 63.0000 kcal/(mol rad)^2, th_eq = 111.1000 deg (N -CT-CT) Kt = 80.0000 kcal/(mol rad)^2, th_eq = 109.7000 deg (N -CT-C ) Kt = 63.0000 kcal/(mol rad)^2, th_eq = 110.1000 deg (O -C -N -H ) Kp = 2.0000 kcal/mol, Np = 1.0000, Phase = 0.0000 Deg (O -C -N -H ) Kp = 2.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (C -N -CT-H1) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (HC-CT-C -O ) Kp = 0.8000 kcal/mol, Np = 1.0000, Phase = 0.0000 Deg (HC-CT-C -O ) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (HC-CT-C -O ) Kp = 0.0800 kcal/mol, Np = 3.0000, Phase = 180.0001 Deg (HC-CT-C -N ) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (CT-C -N -H ) Kp = 2.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (HC-CT-CT-C ) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (H1-CT-CT-HC) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (H1-CT-C -O ) Kp = 0.8000 kcal/mol, Np = 1.0000, Phase = 0.0000 Deg (H1-CT-C -O ) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (H1-CT-C -O ) Kp = 0.0800 kcal/mol, Np = 3.0000, Phase = 180.0001 Deg (H1-CT-C -N ) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (H -N -CT-H1) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (H -N -CT-CT) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (H -N -CT-C ) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (N -CT-CT-HC) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg IMP (C -CT-N -H ) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (O -C -N -CT) Kp = 2.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (C -N -CT-CT) Kp = 0.5300 kcal/mol, Np = 1.0000, Phase = 0.0000 Deg (C -N -CT-CT) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (C -N -CT-CT) Kp = 0.1500 kcal/mol, Np = 3.0000, Phase = 180.0001 Deg (C -N -CT-CT) Kp = 0.5000 kcal/mol, Np = 4.0000, Phase = 180.0001 Deg (C -N -CT-C )*Kp = -114.6210 kcal/mol, Np = 1.0000, Phase = 0.0000 Deg (C -N -CT-C )*Kp = -34.7915 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (C -N -CT-C )*Kp = -51.6808 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (C -N -CT-C )*Kp = -70.1725 kcal/mol, Np = 4.0000, Phase = 0.0000 Deg (CT-C -N -CT) Kp = 2.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (CT-CT-C -O ) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (CT-CT-C -N ) Kp = 0.0700 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (CT-CT-C -N ) Kp = 0.1000 kcal/mol, Np = 4.0000, Phase = 0.0000 Deg (N -CT-C -O ) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (N -CT-C -N )*Kp = -47.7715 kcal/mol, Np = 1.0000, Phase = 180.0001 Deg (N -CT-C -N )*Kp = 131.8571 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (N -CT-C -N )*Kp = 75.3160 kcal/mol, Np = 3.0000, Phase = 180.0001 Deg (N -CT-C -N )*Kp = 49.7546 kcal/mol, Np = 4.0000, Phase = 0.0000 Deg IMP (CT-N -C -O ) Kp = 10.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg ---------------------------------------------------------------------------------- | Called the fitness function 17405 times. Function value with fitted parameters = 2095569.0839, R^2 = 0.5827 Calculated energy with fitted parameters for structure 1 = 100.0707 KCal/mol * Saving energy file with 20 structures to fit_output_energy.dat * Result passed angle validity check. * Result passed bond validity check. | Program Execution Completed at: Mon Jun 16 12:20:00 2014 | Elapsed Time = 27.00 seconds *************************************************************************************