***************************************************** * 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 14:19:23 2014 | | Random seed = 1402953563 Reading job control file: job_fit_weighted.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_weighted.dat Structure 6 weight = 0.000000 Structure 16 weight = 0.000000 --------------------------------------------------------------------- | 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) = -466383.71548700 | | | | 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 = 114 bytes | | PRMTOP STORAGE = 502650 bytes | | COORDINATE STORAGE = 16680 bytes | | GA ARRAY STORAGE = 3200 bytes | | | | TOTAL ESTIMATED MEMORY USAGE = 522644 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 = -466383.715487 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 = 12797.6222931110 kcal^2/mol^2 R^2 value for initial parameters = 0.944033 Calculated energy with initial parameters for structure 1 = -466355.802609 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= 29267.46764 Mean= 1.1566e+05 Elapsed= 0/3 Gen 1: Best= 23717.05252 Mean= 84893 Elapsed= 1/3 Gen 2: Best= 15932.75100 Mean= 39198 Elapsed= 2/3 Gen 3: Best= 12321.73783 Mean= 26403 Conv= 0/20 Gen 4: Best= 11516.16193 Mean= 18539 Conv= 0/20 Gen 5: Best= 9343.69607 Mean= 13716 Conv= 0/20 Gen 6: Best= 9255.12464 Mean= 11154 Conv= 0/20 Gen 7: Best= 8754.84985 Mean= 9998.2 Conv= 0/20 Gen 8: Best= 8701.48990 Mean= 9353.5 Conv= 0/20 Gen 9: Best= 8356.71487 Mean= 9068.1 Conv= 0/20 Gen 10: Best= 8299.75081 Mean= 8694.2 Conv= 0/20 Gen 11: Best= 8263.40144 Mean= 8436.9 Conv= 0/20 Gen 12: Best= 8239.88104 Mean= 8358.7 Conv= 0/20 Gen 13: Best= 8231.73809 Mean= 8306.7 Conv= 0/20 Gen 14: Best= 8231.73809 Mean= 8266.6 Conv= 1/20 Gen 15: Best= 8226.88402 Mean= 8255.5 Conv= 0/20 Gen 16: Best= 8221.75421 Mean= 8240.2 Conv= 0/20 Gen 17: Best= 8221.75421 Mean= 8243.9 Conv= 1/20 Gen 18: Best= 8220.57581 Mean= 8241.4 Conv= 0/20 Gen 19: Best= 8219.93778 Mean= 8237.4 Conv= 0/20 Gen 20: Best= 8219.38615 Mean= 8248.9 Conv= 0/20 Gen 21: Best= 8218.83576 Mean= 8236.2 Conv= 0/20 Gen 22: Best= 8218.20250 Mean= 8230.8 Conv= 0/20 Gen 23: Best= 8217.84474 Mean= 8237.1 Conv= 0/20 Gen 24: Best= 8217.80253 Mean= 8234.4 Conv= 0/20 Gen 25: Best= 8217.78416 Mean= 8230.8 Conv= 0/20 Gen 26: Best= 8217.68924 Mean= 8231.8 Conv= 0/20 Gen 27: Best= 8217.68644 Mean= 8230.1 Conv= 0/20 Gen 28: Best= 8217.61792 Mean= 8232.1 Conv= 0/20 Gen 29: Best= 8217.59685 Mean= 8239.2 Conv= 0/20 Gen 30: Best= 8217.50359 Mean= 8233.9 Conv= 0/20 Gen 31: Best= 8217.50359 Mean= 8237.9 Conv= 1/20 Gen 32: Best= 8217.49939 Mean= 8243.2 Conv= 0/20 Gen 33: Best= 8217.48899 Mean= 8230.4 Conv= 0/20 Gen 34: Best= 8217.48083 Mean= 8240.6 Conv= 0/20 Gen 35: Best= 8217.46310 Mean= 8231.1 Conv= 0/20 Gen 36: Best= 8217.46265 Mean= 8226.2 Conv= 0/20 Gen 37: Best= 8217.46265 Mean= 8233.9 Conv= 1/20 Gen 38: Best= 8217.45290 Mean= 8235.6 Conv= 0/20 Gen 39: Best= 8217.44894 Mean= 8233.6 Conv= 0/20 Gen 40: Best= 8217.44857 Mean= 8233.9 Conv= 0/20 Gen 41: Best= 8217.44800 Mean= 8227.4 Conv= 0/20 Gen 42: Best= 8217.44800 Mean= 8234.9 Conv= 1/20 Gen 43: Best= 8217.44800 Mean= 8234.1 Conv= 2/20 Gen 44: Best= 8217.44800 Mean= 8224.9 Conv= 3/20 Gen 45: Best= 8217.44800 Mean= 8238.4 Conv= 4/20 Gen 46: Best= 8217.44800 Mean= 8231.4 Conv= 5/20 Gen 47: Best= 7354.41804 Mean= 8180.1 Conv= 0/20 Gen 48: Best= 7354.41804 Mean= 9308.6 Conv= 1/20 Gen 49: Best= 7354.41804 Mean= 9373.7 Conv= 2/20 Gen 50: Best= 7354.41804 Mean= 8883.2 Conv= 3/20 Gen 51: Best= 7354.41804 Mean= 7963.4 Conv= 4/20 Gen 52: Best= 7354.41804 Mean= 7485.8 Conv= 5/20 Gen 53: Best= 7354.41804 Mean= 7387.8 Conv= 6/20 Gen 54: Best= 7354.31749 Mean= 7381.8 Conv= 0/20 Gen 55: Best= 7354.31749 Mean= 7386.2 Conv= 1/20 Gen 56: Best= 7354.31749 Mean= 7370.4 Conv= 2/20 Gen 57: Best= 7354.31749 Mean= 7388.2 Conv= 3/20 Gen 58: Best= 7354.31749 Mean= 7375.6 Conv= 4/20 Gen 59: Best= 7354.31749 Mean= 7375.8 Conv= 5/20 Gen 60: Best= 7354.31749 Mean= 7373.8 Conv= 6/20 Gen 61: Best= 7354.31743 Mean= 7368.3 Conv= 7/20 Gen 62: Best= 7354.31743 Mean= 7383.1 Conv= 8/20 Gen 63: Best= 7354.31743 Mean= 7386.8 Conv= 9/20 Gen 64: Best= 7354.31743 Mean= 7368.8 Conv= 10/20 Gen 65: Best= 7354.31743 Mean= 7372.6 Conv= 11/20 Gen 66: Best= 7354.31743 Mean= 7369.7 Conv= 12/20 Gen 67: Best= 7354.31743 Mean= 7374.5 Conv= 13/20 Gen 68: Best= 7354.31743 Mean= 7375.1 Conv= 14/20 Gen 69: Best= 7354.31743 Mean= 7379.6 Conv= 15/20 Gen 70: Best= 7354.31743 Mean= 7373.5 Conv= 16/20 Gen 71: Best= 7354.31743 Mean= 7374.8 Conv= 17/20 Gen 72: Best= 7354.31743 Mean= 7375 Conv= 18/20 Gen 73: Best= 7354.31743 Mean= 7370.4 Conv= 19/20 Gen 74: Best= 7354.31743 Mean= 7375.7 Conv= 20/20 | Took 75 generations to converge. ------------------------------- FINAL PARAMETERS --------------------------------- Parameters for force field equation: AMBER_STANDARD: (* means parameter is NOT constant during fit) K = -466383.715487 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 = 6.9166 kcal/mol, Np = 1.0000, Phase = 0.0000 Deg (C -N -CT-C )*Kp = 7.8823 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (C -N -CT-C )*Kp = -2.9254 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (C -N -CT-C )*Kp = 7.8499 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 = -0.2764 kcal/mol, Np = 1.0000, Phase = 180.0001 Deg (N -CT-C -N )*Kp = 1.6770 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (N -CT-C -N )*Kp = -8.8577 kcal/mol, Np = 3.0000, Phase = 180.0001 Deg (N -CT-C -N )*Kp = -2.4365 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 7555 times. Function value with fitted parameters = 7354.3174, R^2 = 0.9398 Calculated energy with fitted parameters for structure 1 = 31.2420 KCal/mol * Saving energy file with 20 structures to fit_output_energy_weighted.dat * Result passed angle validity check. * Result passed bond validity check. | Program Execution Completed at: Mon Jun 16 14:19:35 2014 | Elapsed Time = 12.00 seconds *************************************************************************************