***************************************************** * 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: | Tue Jan 2 20:56:28 2024 | | Random seed = 1704246988 Reading job control file: job_fit.in ! WARNING - 13 STRUCTURES IS PROBABLY TOO SMALL FOR AN ACCURATE FIT Job Control: Read a total of 32 lines from job_control file. 20 options set. Reading prmtop file : s000001_with52conformerfitting.prmtop Prmtop (info): Successfully read in saved parameter information Prmtop (unique): Found 36 unique bonds. Prmtop (unique): Found 76 unique angles. Prmtop (unique): Found 145 unique dihedrals. Prmtop (unique): Found 164 unique dihedral terms. Reading mdcrd file: A_valid_structures_top13.mdcrd Reading mdcrd file : A_valid_structures_top13.mdcrd Coordinate file passed format check Reading energy file or directory : quantum_A_top13.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 = 36, UNIQUE ANGLES = 76, UNIQUE DIHEDRALS = 145 | | NBONDS = 131, NANGLES = 235, NDIHEDRALS = 440 | | Total dimensions of fit = 64 | | | | Sample structures for least squares fit = 13 | | | | ! WARNING - INSUFFICIENT DATA FOR ACCURATE FIT | | | | Energy Correction Term (K) = -2098808.18889400 | | | | 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 = 149 bytes | | PRMTOP STORAGE = 2963202 bytes | | COORDINATE STORAGE = 39560 bytes | | GA ARRAY STORAGE = 25600 bytes | | | | TOTAL ESTIMATED MEMORY USAGE = 3028511 bytes | | | --------------------------------------------------------------------- WARNING: ha-ca-ca-ha dihedral is missing 9 data points in the range 0.3142 to 3.1416 radians. WARNING: h1-c3-c3-hc dihedral is missing 7 data points in the range 0.3142 to 3.1416 radians. WARNING: ca-ca-c3-hc dihedral is missing 7 data points in the range 0.3142 to 3.1416 radians. WARNING: ca-ca-c3-h1 dihedral is missing 7 data points in the range 0.3142 to 3.1416 radians. WARNING: c3-n3-c3-h1 dihedral is missing 7 data points in the range 0.3142 to 3.1416 radians. WARNING: c3-ca-ca-ha dihedral is missing 9 data points in the range 0.3142 to 3.1416 radians. WARNING: ca-ca-ca-ca dihedral is missing 9 data points in the range 0.3142 to 3.1416 radians. WARNING: c3-n3-c3-ca dihedral is missing 7 data points in the range 0.3142 to 3.1416 radians. WARNING: c3-c3-n3-c3 dihedral is missing 6 data points in the range 0.3142 to 3.1416 radians. WARNING: n3-c3-ca-ca dihedral is missing 3 data points in the range 0.3142 to 3.1416 radians. WARNING: os-c3-c3-ca dihedral is missing 7 data points in the range 0.3142 to 3.1416 radians. * Input structures passed dihedral span check. ------------------------------- INITIAL PARAMETERS -------------------------------- Parameters for force field equation: AMBER_STANDARD: (* means parameter is NOT constant during fit) K = -2098808.188894 kcal/mol (ca-ha) Kr = 408.6000 kcal/(mol A)^2, r_eq = 1.0856 A (oh-ho) Kr = 371.4000 kcal/(mol A)^2, r_eq = 0.9730 A (nh-hn) Kr = 404.6000 kcal/(mol A)^2, r_eq = 1.0121 A (c3-h1) Kr = 375.7000 kcal/(mol A)^2, r_eq = 1.0935 A (c3-hc) Kr = 395.1000 kcal/(mol A)^2, r_eq = 1.0878 A (cx-hc) Kr = 344.3000 kcal/(mol A)^2, r_eq = 1.0870 A (cc-h5) Kr = 351.7000 kcal/(mol A)^2, r_eq = 1.0819 A (n -hn) Kr = 403.2000 kcal/(mol A)^2, r_eq = 1.0129 A (ca-ca) Kr = 492.2000 kcal/(mol A)^2, r_eq = 1.3877 A (ca-oh) Kr = 384.0000 kcal/(mol A)^2, r_eq = 1.3637 A (cp-ca) Kr = 450.2000 kcal/(mol A)^2, r_eq = 1.4058 A (ca-nh) Kr = 417.9000 kcal/(mol A)^2, r_eq = 1.3859 A (nb-ca) Kr = 488.0000 kcal/(mol A)^2, r_eq = 1.3390 A (nb-nb) Kr = 566.2000 kcal/(mol A)^2, r_eq = 1.3335 A (cp-nb) Kr = 488.5000 kcal/(mol A)^2, r_eq = 1.3387 A (cp-cp) Kr = 351.4000 kcal/(mol A)^2, r_eq = 1.4854 A (c3-c3) Kr = 296.8000 kcal/(mol A)^2, r_eq = 1.5264 A (nh-c3) Kr = 326.6000 kcal/(mol A)^2, r_eq = 1.4640 A (n3-c3) Kr = 387.3000 kcal/(mol A)^2, r_eq = 1.4545 A (c3-ca) Kr = 340.1000 kcal/(mol A)^2, r_eq = 1.5042 A (os-c3) Kr = 394.2000 kcal/(mol A)^2, r_eq = 1.4198 A (cx-cx) Kr = 328.5000 kcal/(mol A)^2, r_eq = 1.5080 A (cx-f ) Kr = 343.8000 kcal/(mol A)^2, r_eq = 1.3610 A (c -cx) Kr = 333.4000 kcal/(mol A)^2, r_eq = 1.5030 A (c -o ) Kr = 637.7000 kcal/(mol A)^2, r_eq = 1.2183 A (cc-ss) Kr = 265.8000 kcal/(mol A)^2, r_eq = 1.7562 A (nd-cc) Kr = 525.4000 kcal/(mol A)^2, r_eq = 1.3172 A (cd-nd) Kr = 441.1000 kcal/(mol A)^2, r_eq = 1.3694 A (cd-c3) Kr = 334.8000 kcal/(mol A)^2, r_eq = 1.5015 A (cc-cd) Kr = 500.9000 kcal/(mol A)^2, r_eq = 1.3729 A (ca-cc) Kr = 385.1000 kcal/(mol A)^2, r_eq = 1.4555 A (ca-os) Kr = 376.6000 kcal/(mol A)^2, r_eq = 1.3696 A (n -c3) Kr = 328.7000 kcal/(mol A)^2, r_eq = 1.4619 A (c -n ) Kr = 427.6000 kcal/(mol A)^2, r_eq = 1.3789 A (c3-oh) Kr = 316.7000 kcal/(mol A)^2, r_eq = 1.4233 A (c3-c ) Kr = 313.0000 kcal/(mol A)^2, r_eq = 1.5241 A (hn-nh-hn) Kt = 40.1000 kcal/(mol rad)^2, th_eq = 115.1200 deg (h1-c3-h1) Kt = 38.2700 kcal/(mol rad)^2, th_eq = 106.2300 deg (hc-c3-hc) Kt = 33.9500 kcal/(mol rad)^2, th_eq = 117.2901 deg (hc-cx-hc) Kt = 38.5000 kcal/(mol rad)^2, th_eq = 114.4300 deg (ca-ca-ha) Kt = 38.0600 kcal/(mol rad)^2, th_eq = 120.3801 deg (ca-c3-h1) Kt = 48.2900 kcal/(mol rad)^2, th_eq = 110.5200 deg (ca-c3-hc) Kt = 45.8600 kcal/(mol rad)^2, th_eq = 111.2200 deg (ca-oh-ho) Kt = 49.0000 kcal/(mol rad)^2, th_eq = 108.5800 deg (cp-ca-ha) Kt = 48.0000 kcal/(mol rad)^2, th_eq = 119.8601 deg (ca-nh-hn) Kt = 48.4000 kcal/(mol rad)^2, th_eq = 116.0700 deg (c3-c3-h1) Kt = 48.5200 kcal/(mol rad)^2, th_eq = 110.8700 deg (nh-c3-h1) Kt = 49.6000 kcal/(mol rad)^2, th_eq = 109.7900 deg (n3-c3-h1) Kt = 57.0000 kcal/(mol rad)^2, th_eq = 110.2700 deg (c3-c3-hc) Kt = 45.5100 kcal/(mol rad)^2, th_eq = 108.2300 deg (os-c3-h1) Kt = 57.3900 kcal/(mol rad)^2, th_eq = 108.2300 deg (cx-cx-hc) Kt = 45.6000 kcal/(mol rad)^2, th_eq = 117.6901 deg (c -n -hn) Kt = 48.3000 kcal/(mol rad)^2, th_eq = 117.5501 deg (ss-cc-h5) Kt = 41.9000 kcal/(mol rad)^2, th_eq = 121.0201 deg (nd-cc-h5) Kt = 50.6000 kcal/(mol rad)^2, th_eq = 125.5201 deg (cd-c3-hc) Kt = 47.2000 kcal/(mol rad)^2, th_eq = 110.4900 deg (c3-n -hn) Kt = 45.8000 kcal/(mol rad)^2, th_eq = 117.6801 deg (n -c3-h1) Kt = 49.8000 kcal/(mol rad)^2, th_eq = 108.8800 deg (c -c3-h1) Kt = 47.0000 kcal/(mol rad)^2, th_eq = 108.2200 deg (oh-c3-h1) Kt = 50.9000 kcal/(mol rad)^2, th_eq = 110.2600 deg (c3-oh-ho) Kt = 47.4000 kcal/(mol rad)^2, th_eq = 107.2600 deg (ca-ca-ca) Kt = 69.1400 kcal/(mol rad)^2, th_eq = 121.3301 deg (ca-ca-oh) Kt = 69.5000 kcal/(mol rad)^2, th_eq = 119.9001 deg (ca-cp-ca) Kt = 66.7000 kcal/(mol rad)^2, th_eq = 118.3801 deg (cp-ca-ca) Kt = 66.3000 kcal/(mol rad)^2, th_eq = 120.6901 deg (cp-ca-oh) Kt = 69.0000 kcal/(mol rad)^2, th_eq = 120.8501 deg (nb-ca-nh) Kt = 72.7000 kcal/(mol rad)^2, th_eq = 116.9401 deg (nb-cp-cp) Kt = 68.2000 kcal/(mol rad)^2, th_eq = 116.6100 deg (nb-nb-ca) Kt = 69.3000 kcal/(mol rad)^2, th_eq = 120.0501 deg (cp-nb-nb) Kt = 69.1000 kcal/(mol rad)^2, th_eq = 120.9601 deg (cp-cp-ca) Kt = 64.0000 kcal/(mol rad)^2, th_eq = 121.1101 deg (ca-cp-nb) Kt = 69.0000 kcal/(mol rad)^2, th_eq = 121.6201 deg (ca-ca-nb) Kt = 68.8000 kcal/(mol rad)^2, th_eq = 122.9401 deg (ca-ca-nh) Kt = 68.3000 kcal/(mol rad)^2, th_eq = 120.9501 deg (c3-nh-ca) Kt = 63.4000 kcal/(mol rad)^2, th_eq = 119.9801 deg (nh-c3-c3) Kt = 66.2000 kcal/(mol rad)^2, th_eq = 110.4600 deg (c3-nh-c3) Kt = 63.2000 kcal/(mol rad)^2, th_eq = 114.5100 deg (c3-n3-c3) Kt = 82.9100 kcal/(mol rad)^2, th_eq = 113.5300 deg (n3-c3-ca) Kt = 82.6800 kcal/(mol rad)^2, th_eq = 113.7300 deg (n3-c3-c3) Kt = 66.0000 kcal/(mol rad)^2, th_eq = 111.0400 deg (c3-ca-ca) Kt = 47.0300 kcal/(mol rad)^2, th_eq = 120.1101 deg (c3-c3-ca) Kt = 75.0100 kcal/(mol rad)^2, th_eq = 117.2701 deg (os-c3-c3) Kt = 83.2300 kcal/(mol rad)^2, th_eq = 111.1800 deg (cx-cx-f ) Kt = 64.0000 kcal/(mol rad)^2, th_eq = 118.8101 deg (cx-cx-cx) Kt = 87.4000 kcal/(mol rad)^2, th_eq = 60.0000 deg (cx-c -o ) Kt = 68.3000 kcal/(mol rad)^2, th_eq = 122.7201 deg (c -cx-cx) Kt = 62.4000 kcal/(mol rad)^2, th_eq = 117.9801 deg (c -cx-f ) Kt = 65.5000 kcal/(mol rad)^2, th_eq = 113.8500 deg (nd-cd-c3) Kt = 66.0000 kcal/(mol rad)^2, th_eq = 120.9501 deg (nd-cc-ss) Kt = 66.0000 kcal/(mol rad)^2, th_eq = 114.5100 deg (cd-cc-ss) Kt = 64.8000 kcal/(mol rad)^2, th_eq = 111.5500 deg (cd-nd-cc) Kt = 71.8000 kcal/(mol rad)^2, th_eq = 105.4900 deg (cc-cd-nd) Kt = 72.2000 kcal/(mol rad)^2, th_eq = 111.6500 deg (cc-cd-c3) Kt = 64.7000 kcal/(mol rad)^2, th_eq = 119.4501 deg (cc-ss-cc) Kt = 66.2000 kcal/(mol rad)^2, th_eq = 90.2400 deg (ca-ca-cc) Kt = 65.0000 kcal/(mol rad)^2, th_eq = 120.7901 deg (ca-cc-cd) Kt = 67.6000 kcal/(mol rad)^2, th_eq = 113.5100 deg (ca-cc-ss) Kt = 61.5000 kcal/(mol rad)^2, th_eq = 120.8001 deg (ca-ca-os) Kt = 69.6000 kcal/(mol rad)^2, th_eq = 119.2001 deg (ca-os-c3) Kt = 82.9700 kcal/(mol rad)^2, th_eq = 118.2801 deg (n -c3-ca) Kt = 66.2000 kcal/(mol rad)^2, th_eq = 112.3800 deg (o -c -n ) Kt = 74.2000 kcal/(mol rad)^2, th_eq = 123.0501 deg (c -n -c3) Kt = 63.4000 kcal/(mol rad)^2, th_eq = 120.6901 deg (c3-c3-oh) Kt = 67.5000 kcal/(mol rad)^2, th_eq = 110.1900 deg (c3-c3-c ) Kt = 63.3000 kcal/(mol rad)^2, th_eq = 111.0400 deg (c3-c3-c3) Kt = 62.9000 kcal/(mol rad)^2, th_eq = 111.5100 deg (c3-n -c3) Kt = 63.0000 kcal/(mol rad)^2, th_eq = 115.6400 deg (c3-c -o ) Kt = 67.4000 kcal/(mol rad)^2, th_eq = 123.2001 deg (c3-c -n ) Kt = 66.8000 kcal/(mol rad)^2, th_eq = 115.1800 deg (n -c3-c3) Kt = 65.9000 kcal/(mol rad)^2, th_eq = 111.6100 deg (n -c3-c ) Kt = 67.0000 kcal/(mol rad)^2, th_eq = 109.0600 deg (n -c -cx) Kt = 67.5000 kcal/(mol rad)^2, th_eq = 114.5700 deg (ha-ca-ca-ha)*Kp = -0.0415 kcal/mol, *Np = 4.0000, *Phase = 204.8561 Deg (h1-c3-c3-h1) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (h1-c3-c3-hc)*Kp = 1.0962 kcal/mol, *Np = 0.0000, *Phase = 84.6770 Deg (hc-cx-cx-hc) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (hn-n -c3-h1) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (h1-c3-oh-ho) Kp = 0.1667 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (f -cx-cx-hc) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (ca-ca-c3-hc)*Kp = 2.6067 kcal/mol, *Np = 1.0000, *Phase = 660.2473 Deg (ca-ca-ca-ha)*Kp = 1.4009 kcal/mol, *Np = 1.0000, Phase = 180.0001 Deg (ca-ca-ca-ha) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-ca-c3-h1)*Kp = 14.3350 kcal/mol, *Np = 1.0000, *Phase = 182.4361 Deg (ca-c3-c3-h1)*Kp = 0.8165 kcal/mol, *Np = 2.0000, *Phase = 154.3021 Deg (oh-ca-ca-ha) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-ca-oh-ho) Kp = 0.9000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-cp-ca-ha) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cp-cp-ca-ha) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cp-ca-ca-ha) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cp-ca-oh-ho) Kp = 0.9000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (nb-ca-nh-hn) Kp = 1.0500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (nb-cp-ca-ha) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-nh-c3-h1) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (ca-ca-nh-hn) Kp = 1.0500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (c3-n3-c3-h1)*Kp = 1.2651 kcal/mol, *Np = 4.0000, *Phase = 146.2531 Deg (c3-nh-c3-h1) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (nh-c3-c3-h1) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (nh-ca-ca-ha) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (n3-c3-c3-h1) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (c3-ca-ca-ha)*Kp = 1.2906 kcal/mol, *Np = 3.0000, *Phase = 268.6701 Deg (os-ca-ca-ha) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (os-c3-c3-hc)*Kp = 2.6381 kcal/mol, *Np = 2.0000, *Phase = 372.4732 Deg (os-c3-c3-hc)*Kp = 0.6275 kcal/mol, *Np = 5.0000, *Phase = 39.5140 Deg (cx-cx-cx-hc) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (hn-n -c -o ) Kp = 2.0000 kcal/mol, Np = 1.0000, Phase = 0.0000 Deg (hn-n -c -o ) Kp = 2.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (hn-n -c -cx) Kp = 2.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (c -n -c3-h1) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (c -cx-cx-hc) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (nd-cd-c3-hc) Kp = 0.0000 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (cd-nd-cc-h5) Kp = 4.7500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cc-ca-ca-ha) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cc-cd-c3-hc) Kp = 0.0000 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (cc-ss-cc-h5) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-os-c3-h1)*Kp = -0.1170 kcal/mol, *Np = 2.0000, *Phase = 56.0140 Deg (ca-c3-n -hn) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (n -c -c3-h1) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (o -c -c3-h1) Kp = 0.8000 kcal/mol, Np = 1.0000, Phase = 0.0000 Deg (o -c -c3-h1) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (o -c -c3-h1) Kp = 0.0800 kcal/mol, Np = 3.0000, Phase = 180.0001 Deg (c -c3-c3-hc) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (oh-c3-c3-hc) Kp = 0.2500 kcal/mol, Np = 1.0000, Phase = 0.0000 Deg (oh-c3-c3-hc) Kp = 0.0000 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (oh-c3-c3-h1) Kp = 0.2500 kcal/mol, Np = 1.0000, Phase = 0.0000 Deg (oh-c3-c3-h1) Kp = 0.0000 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (c3-n -c3-h1) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (c3-c3-c3-hc) Kp = 0.1600 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (c3-c3-oh-ho) Kp = 0.2500 kcal/mol, Np = 1.0000, Phase = 0.0000 Deg (c3-c3-oh-ho) Kp = 0.1600 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (c3-c3-c3-h1) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (c3-c -n -hn) Kp = 2.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (n -c3-c3-hc) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (n -c3-c3-h1) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (hn-n -c3-c ) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (hn-n -c3-c3) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg IMP (ca-ca-ca-ha) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (ca-cp-ca-ha) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (ca-hn-nh-hn) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (h5-nd-cc-ss) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (c -c3-n -hn) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-ca-ca-ca)*Kp = 0.0522 kcal/mol, *Np = 1.0000, *Phase = 57.9540 Deg (ca-ca-ca-ca) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-cp-ca-oh) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-ca-ca-oh) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-ca-cp-ca) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cp-ca-ca-ca) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (nb-nb-cp-cp) Kp = 4.8000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (nb-cp-cp-ca) Kp = 1.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (nb-nb-ca-nh) Kp = 4.8000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cp-nb-nb-ca) Kp = 4.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cp-cp-ca-ca) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cp-cp-ca-oh) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-ca-ca-nb) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-ca-ca-nh) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-cp-nb-nb) Kp = 4.8000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-cp-cp-ca) Kp = 1.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-ca-cp-nb) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-ca-nb-nb) Kp = 4.8000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (c3-n3-c3-ca)*Kp = 0.9962 kcal/mol, *Np = 2.0000, *Phase = 64.6350 Deg (c3-c3-nh-ca) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (c3-nh-ca-ca) Kp = 1.0500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (nh-ca-ca-cp) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (nh-ca-ca-nb) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (nh-ca-ca-nh) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (c3-c3-n3-c3)*Kp = 0.5908 kcal/mol, *Np = 1.0000, *Phase = 253.3911 Deg (c3-c3-n3-c3)*Kp = -0.3653 kcal/mol, *Np = 3.0000, *Phase = 96.7190 Deg (c3-nh-c3-c3) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (n3-c3-ca-ca)*Kp = 1.1456 kcal/mol, *Np = 3.0000, *Phase = 229.8151 Deg (n3-c3-c3-nh) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (c3-ca-ca-ca)*Kp = 1.6196 kcal/mol, *Np = 4.0000, Phase = 180.0001 Deg (c3-c3-ca-ca)*Kp = -0.3448 kcal/mol, *Np = 3.0000, *Phase = 42.1380 Deg (os-c3-c3-ca)*Kp = 0.0037 kcal/mol, *Np = 4.0000, *Phase = 64.2070 Deg (cx-cx-cx-f ) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (o -c -cx-cx) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (o -c -cx-f ) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (c -cx-cx-cx) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (ss-cc-cd-c3) Kp = 4.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cc-nd-cd-c3) Kp = 4.7500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (nd-cd-cc-ss) Kp = 4.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cd-cc-ss-cc) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cd-nd-cc-ss) Kp = 4.7500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cc-cd-nd-cc) Kp = 4.7500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cc-ss-cc-nd) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-ca-ca-os)*Kp = 5.0151 kcal/mol, *Np = 3.0000, *Phase = 88.6010 Deg (ca-ca-ca-cc) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-ca-cc-cd) Kp = 0.7000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-ca-cc-ss) Kp = 0.7000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-cc-cd-nd) Kp = 4.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-cc-cd-c3) Kp = 4.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-cc-ss-cc) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-ca-os-c3)*Kp = 0.9738 kcal/mol, *Np = 2.0000, *Phase = 72.7630 Deg (ca-os-c3-c3)*Kp = 0.3865 kcal/mol, *Np = 3.0000, *Phase = 115.0630 Deg (c3-ca-ca-os) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (n -c3-ca-ca) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (o -c -n -c3) Kp = 2.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (c -n -c3-ca) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (c3-n -c3-c ) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (c3-c3-c3-c ) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (c3-c3-n -c3) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (c3-c3-c -o ) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (c3-c3-c -n ) Kp = 0.0700 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (c3-c3-c -n ) Kp = 0.1000 kcal/mol, Np = 4.0000, Phase = 0.0000 Deg (c3-c3-c3-c3) Kp = 0.2000 kcal/mol, Np = 1.0000, Phase = 180.0001 Deg (c3-c3-c3-c3) Kp = 0.2500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (c3-c3-c3-c3) Kp = 0.1800 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (c3-c3-c3-oh) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (c3-c -n -c3) Kp = 1.5000 kcal/mol, Np = 1.0000, Phase = 180.0001 Deg (c3-c -n -c3) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (n -c3-c3-c3) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (n -c3-c -o ) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (n -c3-c -n ) Kp = 1.7000 kcal/mol, Np = 1.0000, Phase = 180.0001 Deg (n -c3-c -n ) Kp = 2.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (n -c3-c3-oh) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (c -n -c3-c ) Kp = 0.8000 kcal/mol, Np = 1.0000, Phase = 0.0000 Deg (c -n -c3-c ) Kp = 0.8500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (c -n -c3-c3) Kp = 0.5300 kcal/mol, Np = 1.0000, Phase = 0.0000 Deg (c -n -c3-c3) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (c -n -c3-c3) Kp = 0.1500 kcal/mol, Np = 3.0000, Phase = 180.0001 Deg (c -n -c3-c3) Kp = 0.5000 kcal/mol, Np = 4.0000, Phase = 180.0001 Deg (c3-n -c -cx) Kp = 2.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (n -c -cx-cx) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (n -c -cx-f ) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (ca-ca-ca-c3) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (ca-cp-ca-oh) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (ca-ca-cp-cp) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (ca-nb-ca-nh) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (ca-cp-cp-nb) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (ca-ca-ca-nh) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (c3-c3-nh-ca) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (cx-n -c -o ) Kp = 10.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (c3-cc-cd-nd) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (ca-cd-cc-ss) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (ca-ca-ca-cc) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (ca-ca-ca-os) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (c3-n -c -o ) Kp = 10.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (c -c3-n -c3) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg ----------------------------------------------------------------------------------- ! WARNING negative correlation detected - R = -3.38520412E-01 Sum of squares for initial parameters = 331.1596914152 kcal^2/mol^2 R^2 value for initial parameters = 0.114596 Calculated energy with initial parameters for structure 1 = -2098466.141183 KCal/mol Actual energy for structure 1 should be = -2098470.726369 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 = 0.20 MAX_GENERATIONS = 10000 ------------------------------------ CONVERGENCE ------------------------------------ Gen 0: Best= 3959.12225 Mean= 7.5385e+05 Elapsed= 0/3 Gen 1: Best= 3959.12225 Mean= 2.4998e+05 Elapsed= 1/3 Gen 2: Best= 901.81099 Mean= 4.7978e+05 Elapsed= 2/3 Gen 3: Best= 901.81099 Mean= 80113 Conv= 1/20 Gen 4: Best= 901.81099 Mean= 51372 Conv= 2/20 Gen 5: Best= 532.02136 Mean= 99763 Conv= 0/20 Gen 6: Best= 532.02136 Mean= 61984 Conv= 1/20 Gen 7: Best= 532.02136 Mean= 50412 Conv= 2/20 Gen 8: Best= 532.02136 Mean= 45739 Conv= 3/20 Gen 9: Best= 532.02136 Mean= 72338 Conv= 4/20 Gen 10: Best= 532.02136 Mean= 81046 Conv= 5/20 Gen 11: Best= 2.70874 Mean= 86784 Conv= 0/20 Gen 12: Best= 2.70874 Mean= 58090 Conv= 1/20 Gen 13: Best= 2.70874 Mean= 92350 Conv= 2/20 Gen 14: Best= 2.70874 Mean= 65122 Conv= 3/20 Gen 15: Best= 2.70874 Mean= 49308 Conv= 4/20 Gen 16: Best= 2.70874 Mean= 26360 Conv= 5/20 Gen 17: Best= 2.70874 Mean= 50362 Conv= 6/20 Gen 18: Best= 2.70874 Mean= 40273 Conv= 7/20 Gen 19: Best= 2.70874 Mean= 1.1104e+05 Conv= 8/20 Gen 20: Best= 2.70874 Mean= 1.0686e+05 Conv= 9/20 Gen 21: Best= 2.70874 Mean= 24182 Conv= 10/20 Gen 22: Best= 2.70874 Mean= 38468 Conv= 11/20 Gen 23: Best= 2.70874 Mean= 87410 Conv= 12/20 Gen 24: Best= 2.70874 Mean= 41159 Conv= 13/20 Gen 25: Best= 2.70874 Mean= 45449 Conv= 14/20 Gen 26: Best= 2.70874 Mean= 71163 Conv= 15/20 Gen 27: Best= 2.70874 Mean= 57348 Conv= 16/20 Gen 28: Best= 2.70874 Mean= 33546 Conv= 17/20 Gen 29: Best= 2.70874 Mean= 1.0166e+05 Conv= 18/20 Gen 30: Best= 2.70874 Mean= 46881 Conv= 19/20 Gen 31: Best= 2.70874 Mean= 59957 Conv= 20/20 | Took 32 generations to converge. ------------------------------- FINAL PARAMETERS --------------------------------- Parameters for force field equation: AMBER_STANDARD: (* means parameter is NOT constant during fit) K = -2098808.188894 kcal/mol (ca-ha) Kr = 408.6000 kcal/(mol A)^2, r_eq = 1.0856 A (oh-ho) Kr = 371.4000 kcal/(mol A)^2, r_eq = 0.9730 A (nh-hn) Kr = 404.6000 kcal/(mol A)^2, r_eq = 1.0121 A (c3-h1) Kr = 375.7000 kcal/(mol A)^2, r_eq = 1.0935 A (c3-hc) Kr = 395.1000 kcal/(mol A)^2, r_eq = 1.0878 A (cx-hc) Kr = 344.3000 kcal/(mol A)^2, r_eq = 1.0870 A (cc-h5) Kr = 351.7000 kcal/(mol A)^2, r_eq = 1.0819 A (n -hn) Kr = 403.2000 kcal/(mol A)^2, r_eq = 1.0129 A (ca-ca) Kr = 492.2000 kcal/(mol A)^2, r_eq = 1.3877 A (ca-oh) Kr = 384.0000 kcal/(mol A)^2, r_eq = 1.3637 A (cp-ca) Kr = 450.2000 kcal/(mol A)^2, r_eq = 1.4058 A (ca-nh) Kr = 417.9000 kcal/(mol A)^2, r_eq = 1.3859 A (nb-ca) Kr = 488.0000 kcal/(mol A)^2, r_eq = 1.3390 A (nb-nb) Kr = 566.2000 kcal/(mol A)^2, r_eq = 1.3335 A (cp-nb) Kr = 488.5000 kcal/(mol A)^2, r_eq = 1.3387 A (cp-cp) Kr = 351.4000 kcal/(mol A)^2, r_eq = 1.4854 A (c3-c3) Kr = 296.8000 kcal/(mol A)^2, r_eq = 1.5264 A (nh-c3) Kr = 326.6000 kcal/(mol A)^2, r_eq = 1.4640 A (n3-c3) Kr = 387.3000 kcal/(mol A)^2, r_eq = 1.4545 A (c3-ca) Kr = 340.1000 kcal/(mol A)^2, r_eq = 1.5042 A (os-c3) Kr = 394.2000 kcal/(mol A)^2, r_eq = 1.4198 A (cx-cx) Kr = 328.5000 kcal/(mol A)^2, r_eq = 1.5080 A (cx-f ) Kr = 343.8000 kcal/(mol A)^2, r_eq = 1.3610 A (c -cx) Kr = 333.4000 kcal/(mol A)^2, r_eq = 1.5030 A (c -o ) Kr = 637.7000 kcal/(mol A)^2, r_eq = 1.2183 A (cc-ss) Kr = 265.8000 kcal/(mol A)^2, r_eq = 1.7562 A (nd-cc) Kr = 525.4000 kcal/(mol A)^2, r_eq = 1.3172 A (cd-nd) Kr = 441.1000 kcal/(mol A)^2, r_eq = 1.3694 A (cd-c3) Kr = 334.8000 kcal/(mol A)^2, r_eq = 1.5015 A (cc-cd) Kr = 500.9000 kcal/(mol A)^2, r_eq = 1.3729 A (ca-cc) Kr = 385.1000 kcal/(mol A)^2, r_eq = 1.4555 A (ca-os) Kr = 376.6000 kcal/(mol A)^2, r_eq = 1.3696 A (n -c3) Kr = 328.7000 kcal/(mol A)^2, r_eq = 1.4619 A (c -n ) Kr = 427.6000 kcal/(mol A)^2, r_eq = 1.3789 A (c3-oh) Kr = 316.7000 kcal/(mol A)^2, r_eq = 1.4233 A (c3-c ) Kr = 313.0000 kcal/(mol A)^2, r_eq = 1.5241 A (hn-nh-hn) Kt = 40.1000 kcal/(mol rad)^2, th_eq = 115.1200 deg (h1-c3-h1) Kt = 38.2700 kcal/(mol rad)^2, th_eq = 106.2300 deg (hc-c3-hc) Kt = 33.9500 kcal/(mol rad)^2, th_eq = 117.2901 deg (hc-cx-hc) Kt = 38.5000 kcal/(mol rad)^2, th_eq = 114.4300 deg (ca-ca-ha) Kt = 38.0600 kcal/(mol rad)^2, th_eq = 120.3801 deg (ca-c3-h1) Kt = 48.2900 kcal/(mol rad)^2, th_eq = 110.5200 deg (ca-c3-hc) Kt = 45.8600 kcal/(mol rad)^2, th_eq = 111.2200 deg (ca-oh-ho) Kt = 49.0000 kcal/(mol rad)^2, th_eq = 108.5800 deg (cp-ca-ha) Kt = 48.0000 kcal/(mol rad)^2, th_eq = 119.8601 deg (ca-nh-hn) Kt = 48.4000 kcal/(mol rad)^2, th_eq = 116.0700 deg (c3-c3-h1) Kt = 48.5200 kcal/(mol rad)^2, th_eq = 110.8700 deg (nh-c3-h1) Kt = 49.6000 kcal/(mol rad)^2, th_eq = 109.7900 deg (n3-c3-h1) Kt = 57.0000 kcal/(mol rad)^2, th_eq = 110.2700 deg (c3-c3-hc) Kt = 45.5100 kcal/(mol rad)^2, th_eq = 108.2300 deg (os-c3-h1) Kt = 57.3900 kcal/(mol rad)^2, th_eq = 108.2300 deg (cx-cx-hc) Kt = 45.6000 kcal/(mol rad)^2, th_eq = 117.6901 deg (c -n -hn) Kt = 48.3000 kcal/(mol rad)^2, th_eq = 117.5501 deg (ss-cc-h5) Kt = 41.9000 kcal/(mol rad)^2, th_eq = 121.0201 deg (nd-cc-h5) Kt = 50.6000 kcal/(mol rad)^2, th_eq = 125.5201 deg (cd-c3-hc) Kt = 47.2000 kcal/(mol rad)^2, th_eq = 110.4900 deg (c3-n -hn) Kt = 45.8000 kcal/(mol rad)^2, th_eq = 117.6801 deg (n -c3-h1) Kt = 49.8000 kcal/(mol rad)^2, th_eq = 108.8800 deg (c -c3-h1) Kt = 47.0000 kcal/(mol rad)^2, th_eq = 108.2200 deg (oh-c3-h1) Kt = 50.9000 kcal/(mol rad)^2, th_eq = 110.2600 deg (c3-oh-ho) Kt = 47.4000 kcal/(mol rad)^2, th_eq = 107.2600 deg (ca-ca-ca) Kt = 69.1400 kcal/(mol rad)^2, th_eq = 121.3301 deg (ca-ca-oh) Kt = 69.5000 kcal/(mol rad)^2, th_eq = 119.9001 deg (ca-cp-ca) Kt = 66.7000 kcal/(mol rad)^2, th_eq = 118.3801 deg (cp-ca-ca) Kt = 66.3000 kcal/(mol rad)^2, th_eq = 120.6901 deg (cp-ca-oh) Kt = 69.0000 kcal/(mol rad)^2, th_eq = 120.8501 deg (nb-ca-nh) Kt = 72.7000 kcal/(mol rad)^2, th_eq = 116.9401 deg (nb-cp-cp) Kt = 68.2000 kcal/(mol rad)^2, th_eq = 116.6100 deg (nb-nb-ca) Kt = 69.3000 kcal/(mol rad)^2, th_eq = 120.0501 deg (cp-nb-nb) Kt = 69.1000 kcal/(mol rad)^2, th_eq = 120.9601 deg (cp-cp-ca) Kt = 64.0000 kcal/(mol rad)^2, th_eq = 121.1101 deg (ca-cp-nb) Kt = 69.0000 kcal/(mol rad)^2, th_eq = 121.6201 deg (ca-ca-nb) Kt = 68.8000 kcal/(mol rad)^2, th_eq = 122.9401 deg (ca-ca-nh) Kt = 68.3000 kcal/(mol rad)^2, th_eq = 120.9501 deg (c3-nh-ca) Kt = 63.4000 kcal/(mol rad)^2, th_eq = 119.9801 deg (nh-c3-c3) Kt = 66.2000 kcal/(mol rad)^2, th_eq = 110.4600 deg (c3-nh-c3) Kt = 63.2000 kcal/(mol rad)^2, th_eq = 114.5100 deg (c3-n3-c3) Kt = 82.9100 kcal/(mol rad)^2, th_eq = 113.5300 deg (n3-c3-ca) Kt = 82.6800 kcal/(mol rad)^2, th_eq = 113.7300 deg (n3-c3-c3) Kt = 66.0000 kcal/(mol rad)^2, th_eq = 111.0400 deg (c3-ca-ca) Kt = 47.0300 kcal/(mol rad)^2, th_eq = 120.1101 deg (c3-c3-ca) Kt = 75.0100 kcal/(mol rad)^2, th_eq = 117.2701 deg (os-c3-c3) Kt = 83.2300 kcal/(mol rad)^2, th_eq = 111.1800 deg (cx-cx-f ) Kt = 64.0000 kcal/(mol rad)^2, th_eq = 118.8101 deg (cx-cx-cx) Kt = 87.4000 kcal/(mol rad)^2, th_eq = 60.0000 deg (cx-c -o ) Kt = 68.3000 kcal/(mol rad)^2, th_eq = 122.7201 deg (c -cx-cx) Kt = 62.4000 kcal/(mol rad)^2, th_eq = 117.9801 deg (c -cx-f ) Kt = 65.5000 kcal/(mol rad)^2, th_eq = 113.8500 deg (nd-cd-c3) Kt = 66.0000 kcal/(mol rad)^2, th_eq = 120.9501 deg (nd-cc-ss) Kt = 66.0000 kcal/(mol rad)^2, th_eq = 114.5100 deg (cd-cc-ss) Kt = 64.8000 kcal/(mol rad)^2, th_eq = 111.5500 deg (cd-nd-cc) Kt = 71.8000 kcal/(mol rad)^2, th_eq = 105.4900 deg (cc-cd-nd) Kt = 72.2000 kcal/(mol rad)^2, th_eq = 111.6500 deg (cc-cd-c3) Kt = 64.7000 kcal/(mol rad)^2, th_eq = 119.4501 deg (cc-ss-cc) Kt = 66.2000 kcal/(mol rad)^2, th_eq = 90.2400 deg (ca-ca-cc) Kt = 65.0000 kcal/(mol rad)^2, th_eq = 120.7901 deg (ca-cc-cd) Kt = 67.6000 kcal/(mol rad)^2, th_eq = 113.5100 deg (ca-cc-ss) Kt = 61.5000 kcal/(mol rad)^2, th_eq = 120.8001 deg (ca-ca-os) Kt = 69.6000 kcal/(mol rad)^2, th_eq = 119.2001 deg (ca-os-c3) Kt = 82.9700 kcal/(mol rad)^2, th_eq = 118.2801 deg (n -c3-ca) Kt = 66.2000 kcal/(mol rad)^2, th_eq = 112.3800 deg (o -c -n ) Kt = 74.2000 kcal/(mol rad)^2, th_eq = 123.0501 deg (c -n -c3) Kt = 63.4000 kcal/(mol rad)^2, th_eq = 120.6901 deg (c3-c3-oh) Kt = 67.5000 kcal/(mol rad)^2, th_eq = 110.1900 deg (c3-c3-c ) Kt = 63.3000 kcal/(mol rad)^2, th_eq = 111.0400 deg (c3-c3-c3) Kt = 62.9000 kcal/(mol rad)^2, th_eq = 111.5100 deg (c3-n -c3) Kt = 63.0000 kcal/(mol rad)^2, th_eq = 115.6400 deg (c3-c -o ) Kt = 67.4000 kcal/(mol rad)^2, th_eq = 123.2001 deg (c3-c -n ) Kt = 66.8000 kcal/(mol rad)^2, th_eq = 115.1800 deg (n -c3-c3) Kt = 65.9000 kcal/(mol rad)^2, th_eq = 111.6100 deg (n -c3-c ) Kt = 67.0000 kcal/(mol rad)^2, th_eq = 109.0600 deg (n -c -cx) Kt = 67.5000 kcal/(mol rad)^2, th_eq = 114.5700 deg (ha-ca-ca-ha)*Kp = 2.2774 kcal/mol, *Np = 0.2187, *Phase = 30.0421 Deg (h1-c3-c3-h1) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (h1-c3-c3-hc)*Kp = 0.7478 kcal/mol, *Np = 4.0105, *Phase = 93.9807 Deg (hc-cx-cx-hc) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (hn-n -c3-h1) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (h1-c3-oh-ho) Kp = 0.1667 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (f -cx-cx-hc) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (ca-ca-c3-hc)*Kp = 7.1475 kcal/mol, *Np = 2.1335, *Phase = 10.2689 Deg (ca-ca-ca-ha)*Kp = -0.0475 kcal/mol, *Np = 11.8743, Phase = 180.0001 Deg (ca-ca-ca-ha) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-ca-c3-h1)*Kp = 7.8388 kcal/mol, *Np = 3.0822, *Phase = -13.1035 Deg (ca-c3-c3-h1)*Kp = 0.2756 kcal/mol, *Np = 2.9253, *Phase = 57.2488 Deg (oh-ca-ca-ha) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-ca-oh-ho) Kp = 0.9000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-cp-ca-ha) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cp-cp-ca-ha) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cp-ca-ca-ha) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cp-ca-oh-ho) Kp = 0.9000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (nb-ca-nh-hn) Kp = 1.0500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (nb-cp-ca-ha) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-nh-c3-h1) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (ca-ca-nh-hn) Kp = 1.0500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (c3-n3-c3-h1)*Kp = 2.5191 kcal/mol, *Np = 1.3170, *Phase = 389.7551 Deg (c3-nh-c3-h1) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (nh-c3-c3-h1) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (nh-ca-ca-ha) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (n3-c3-c3-h1) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (c3-ca-ca-ha)*Kp = 0.3058 kcal/mol, *Np = 0.3580, *Phase = 88.0246 Deg (os-ca-ca-ha) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (os-c3-c3-hc)*Kp = 1.0089 kcal/mol, *Np = 2.4810, *Phase = 186.1772 Deg (os-c3-c3-hc)*Kp = 1.5618 kcal/mol, *Np = 8.7931, *Phase = 18.8456 Deg (cx-cx-cx-hc) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (hn-n -c -o ) Kp = 2.0000 kcal/mol, Np = 1.0000, Phase = 0.0000 Deg (hn-n -c -o ) Kp = 2.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (hn-n -c -cx) Kp = 2.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (c -n -c3-h1) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (c -cx-cx-hc) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (nd-cd-c3-hc) Kp = 0.0000 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (cd-nd-cc-h5) Kp = 4.7500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cc-ca-ca-ha) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cc-cd-c3-hc) Kp = 0.0000 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (cc-ss-cc-h5) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-os-c3-h1)*Kp = 1.0173 kcal/mol, *Np = 4.7769, *Phase = 254.4640 Deg (ca-c3-n -hn) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (n -c -c3-h1) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (o -c -c3-h1) Kp = 0.8000 kcal/mol, Np = 1.0000, Phase = 0.0000 Deg (o -c -c3-h1) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (o -c -c3-h1) Kp = 0.0800 kcal/mol, Np = 3.0000, Phase = 180.0001 Deg (c -c3-c3-hc) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (oh-c3-c3-hc) Kp = 0.2500 kcal/mol, Np = 1.0000, Phase = 0.0000 Deg (oh-c3-c3-hc) Kp = 0.0000 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (oh-c3-c3-h1) Kp = 0.2500 kcal/mol, Np = 1.0000, Phase = 0.0000 Deg (oh-c3-c3-h1) Kp = 0.0000 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (c3-n -c3-h1) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (c3-c3-c3-hc) Kp = 0.1600 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (c3-c3-oh-ho) Kp = 0.2500 kcal/mol, Np = 1.0000, Phase = 0.0000 Deg (c3-c3-oh-ho) Kp = 0.1600 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (c3-c3-c3-h1) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (c3-c -n -hn) Kp = 2.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (n -c3-c3-hc) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (n -c3-c3-h1) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (hn-n -c3-c ) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (hn-n -c3-c3) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg IMP (ca-ca-ca-ha) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (ca-cp-ca-ha) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (ca-hn-nh-hn) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (h5-nd-cc-ss) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (c -c3-n -hn) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-ca-ca-ca)*Kp = 0.2859 kcal/mol, *Np = 1.9320, *Phase = 93.2254 Deg (ca-ca-ca-ca) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-cp-ca-oh) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-ca-ca-oh) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-ca-cp-ca) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cp-ca-ca-ca) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (nb-nb-cp-cp) Kp = 4.8000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (nb-cp-cp-ca) Kp = 1.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (nb-nb-ca-nh) Kp = 4.8000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cp-nb-nb-ca) Kp = 4.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cp-cp-ca-ca) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cp-cp-ca-oh) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-ca-ca-nb) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-ca-ca-nh) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-cp-nb-nb) Kp = 4.8000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-cp-cp-ca) Kp = 1.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-ca-cp-nb) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-ca-nb-nb) Kp = 4.8000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (c3-n3-c3-ca)*Kp = 3.0771 kcal/mol, *Np = 2.3033, *Phase = 39.1599 Deg (c3-c3-nh-ca) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (c3-nh-ca-ca) Kp = 1.0500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (nh-ca-ca-cp) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (nh-ca-ca-nb) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (nh-ca-ca-nh) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (c3-c3-n3-c3)*Kp = 3.3832 kcal/mol, *Np = 0.9396, *Phase = 12.3824 Deg (c3-c3-n3-c3)*Kp = 3.8262 kcal/mol, *Np = 4.4170, *Phase = 49.7865 Deg (c3-nh-c3-c3) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (n3-c3-ca-ca)*Kp = -0.2586 kcal/mol, *Np = 2.7866, *Phase = -51.2326 Deg (n3-c3-c3-nh) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (c3-ca-ca-ca)*Kp = 0.6871 kcal/mol, *Np = 0.7245, Phase = 180.0001 Deg (c3-c3-ca-ca)*Kp = 7.1429 kcal/mol, *Np = 3.4107, *Phase = 103.8693 Deg (os-c3-c3-ca)*Kp = 0.7696 kcal/mol, *Np = 2.7699, *Phase = 54.5315 Deg (cx-cx-cx-f ) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (o -c -cx-cx) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (o -c -cx-f ) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (c -cx-cx-cx) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (ss-cc-cd-c3) Kp = 4.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cc-nd-cd-c3) Kp = 4.7500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (nd-cd-cc-ss) Kp = 4.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cd-cc-ss-cc) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cd-nd-cc-ss) Kp = 4.7500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cc-cd-nd-cc) Kp = 4.7500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (cc-ss-cc-nd) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-ca-ca-os)*Kp = 5.5742 kcal/mol, *Np = 3.0027, *Phase = 66.3957 Deg (ca-ca-ca-cc) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-ca-cc-cd) Kp = 0.7000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-ca-cc-ss) Kp = 0.7000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-cc-cd-nd) Kp = 4.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-cc-cd-c3) Kp = 4.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-cc-ss-cc) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (ca-ca-os-c3)*Kp = 0.9370 kcal/mol, *Np = 2.7754, *Phase = 25.7154 Deg (ca-os-c3-c3)*Kp = 0.2097 kcal/mol, *Np = 2.5974, *Phase = 113.4540 Deg (c3-ca-ca-os) Kp = 3.6250 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (n -c3-ca-ca) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (o -c -n -c3) Kp = 2.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (c -n -c3-ca) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (c3-n -c3-c ) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (c3-c3-c3-c ) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (c3-c3-n -c3) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (c3-c3-c -o ) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (c3-c3-c -n ) Kp = 0.0700 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (c3-c3-c -n ) Kp = 0.1000 kcal/mol, Np = 4.0000, Phase = 0.0000 Deg (c3-c3-c3-c3) Kp = 0.2000 kcal/mol, Np = 1.0000, Phase = 180.0001 Deg (c3-c3-c3-c3) Kp = 0.2500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (c3-c3-c3-c3) Kp = 0.1800 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (c3-c3-c3-oh) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (c3-c -n -c3) Kp = 1.5000 kcal/mol, Np = 1.0000, Phase = 180.0001 Deg (c3-c -n -c3) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (n -c3-c3-c3) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (n -c3-c -o ) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (n -c3-c -n ) Kp = 1.7000 kcal/mol, Np = 1.0000, Phase = 180.0001 Deg (n -c3-c -n ) Kp = 2.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (n -c3-c3-oh) Kp = 0.1556 kcal/mol, Np = 3.0000, Phase = 0.0000 Deg (c -n -c3-c ) Kp = 0.8000 kcal/mol, Np = 1.0000, Phase = 0.0000 Deg (c -n -c3-c ) Kp = 0.8500 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (c -n -c3-c3) Kp = 0.5300 kcal/mol, Np = 1.0000, Phase = 0.0000 Deg (c -n -c3-c3) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 0.0000 Deg (c -n -c3-c3) Kp = 0.1500 kcal/mol, Np = 3.0000, Phase = 180.0001 Deg (c -n -c3-c3) Kp = 0.5000 kcal/mol, Np = 4.0000, Phase = 180.0001 Deg (c3-n -c -cx) Kp = 2.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (n -c -cx-cx) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg (n -c -cx-f ) Kp = 0.0000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (ca-ca-ca-c3) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (ca-cp-ca-oh) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (ca-ca-cp-cp) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (ca-nb-ca-nh) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (ca-cp-cp-nb) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (ca-ca-ca-nh) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (c3-c3-nh-ca) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (cx-n -c -o ) Kp = 10.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (c3-cc-cd-nd) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (ca-cd-cc-ss) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (ca-ca-ca-cc) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (ca-ca-ca-os) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (c3-n -c -o ) Kp = 10.5000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg IMP (c -c3-n -c3) Kp = 1.1000 kcal/mol, Np = 2.0000, Phase = 180.0001 Deg ---------------------------------------------------------------------------------- | Called the fitness function 22377 times. Function value with fitted parameters = 2.7087, R^2 = 0.9484 Calculated energy with fitted parameters for structure 1 = 337.1137 KCal/mol * Saving ffrcmod file to fitted_params.frcmod * Saving energy file with 13 structures to fit_output_energy.dat * Result passed angle validity check. * Result passed bond validity check. | Program Execution Completed at: Tue Jan 2 21:00:25 2024 | Elapsed Time = 237.00 seconds *************************************************************************************