CPPTRAJ: Trajectory Analysis. V16.00b ___ ___ ___ ___ | \/ | \/ | \/ | _|_/\_|_/\_|_/\_|_ | Date/time: 05/31/16 15:22:12 | Available memory: 2.946 GB INPUT: Reading input from 'pt-analysis1.in' [parm ../../../tip3p/ff12sb/run1/build/noWAt.topo.hmr] Reading '../../../tip3p/ff12sb/run1/build/noWAt.topo.hmr' as Amber Topology [trajin ../ctraj.c6] Reading '../ctraj.c6' as Amber NetCDF [reference ../../../A-form.pdb [a-form]] Reading '../../../A-form.pdb' as PDB Setting active reference for distance-based masks: 'A-form.pdb' [rmsd rms_2_aform :1,2&!@H= ref [a-form] mass] RMSD: (:1,2&!@H*), reference is "[a-form]:1" (:1,2&!@H*), mass-weighted. Best-fit RMSD will be calculated, coords will be rotated and translated. [distance dist_sugar_ox :1@O2' :2@O4'] DISTANCE: :1@O2' to :2@O4', center of mass. [distance dist_N3-O5p :1@N3 :1@O5'] DISTANCE: :1@N3 to :1@O5', center of mass. [distance COM :2@N1,C2,H2,N3,C4,C5,C6,N2,H21,H22,N7,C8,H8,N9,O6 :1@N1,C6,H6,C5,H5,C4,O4,N3,H3,C2,O2] DISTANCE: :2@N1,C2,H2,N3,C4,C5,C6,N2,H21,H22,N7,C8,H8,N9,O6 to :1@N1,C6,H6,C5,H5,C4,O4,N3,H3,C2,O2, center of mass. [dihedral g1 :1@O5' :1@C5' :1@C4' :1@C3' type gamma] DIHEDRAL: [:1@O5']-[:1@C5']-[:1@C4']-[:1@C3'] Output range is -180 to 180 degrees. [dihedral d1 :1@C5' :1@C4' :1@C3' :1@O3' type delta] DIHEDRAL: [:1@C5']-[:1@C4']-[:1@C3']-[:1@O3'] Output range is -180 to 180 degrees. [dihedral e1 :1@C4' :1@C3' :1@O3' :2@P type epsilon] DIHEDRAL: [:1@C4']-[:1@C3']-[:1@O3']-[:2@P] Output range is -180 to 180 degrees. [dihedral z1 :1@C3' :1@O3' :2@P :2@O5' type zeta] DIHEDRAL: [:1@C3']-[:1@O3']-[:2@P]-[:2@O5'] Output range is -180 to 180 degrees. [dihedral c1 :1@O4' :1@C1' :1@N1 :1@C2 type chi] DIHEDRAL: [:1@O4']-[:1@C1']-[:1@N1]-[:1@C2] Output range is -180 to 180 degrees. [dihedral a2 :1@O3' :2@P :2@O5' :2@C5' type alpha] DIHEDRAL: [:1@O3']-[:2@P]-[:2@O5']-[:2@C5'] Output range is -180 to 180 degrees. [dihedral b2 :2@P :2@O5' :2@C5' :2@C4' type beta] DIHEDRAL: [:2@P]-[:2@O5']-[:2@C5']-[:2@C4'] Output range is -180 to 180 degrees. [dihedral g2 :2@O5' :2@C5' :2@C4' :2@C3' type gamma] DIHEDRAL: [:2@O5']-[:2@C5']-[:2@C4']-[:2@C3'] Output range is -180 to 180 degrees. [dihedral d2 :2@C5' :2@C4' :2@C3' :2@O3' type delta] DIHEDRAL: [:2@C5']-[:2@C4']-[:2@C3']-[:2@O3'] Output range is -180 to 180 degrees. [dihedral c2 :2@O4' :2@C1' :2@N9 :2@C4 type chi] DIHEDRAL: [:2@O4']-[:2@C1']-[:2@N9]-[:2@C4] Output range is -180 to 180 degrees. [run] ---------- RUN BEGIN ------------------------------------------------- PARAMETER FILES (1 total): 0: noWAt.topo.hmr, 63 atoms, 2 res, box: Orthogonal, 1 mol INPUT TRAJECTORIES (1 total): 0: 'ctraj.c6' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 1600 of 1600) Coordinate processing will occur on 1600 frames. REFERENCE FRAMES (1 total): 0: [a-form]:1 Active reference frame for distance-based masks is '[a-form]:1' BEGIN TRAJECTORY PROCESSING: ..................................................... ACTION SETUP FOR PARM 'noWAt.topo.hmr' (14 actions): 0: [rmsd rms_2_aform :1,2&!@H= ref [a-form] mass] Target mask: [:1,2&!@H*](40) Reference mask: [:1,2&!@H*](40) Warning: Coordinates are being rotated and box coordinates are present. Warning: Unit cell vectors are NOT rotated; imaging will not be possible Warning: after the RMS-fit is performed. 1: [distance dist_sugar_ox :1@O2' :2@O4'] :1@O2' (1 atoms) to :2@O4' (1 atoms), imaged. 2: [distance dist_N3-O5p :1@N3 :1@O5'] :1@N3 (1 atoms) to :1@O5' (1 atoms), imaged. 3: [distance COM :2@N1,C2,H2,N3,C4,C5,C6,N2,H21,H22,N7,C8,H8,N9,O6 :1@N1,C6,H6,C5,H5,C4,O4,N3,H3,C2,O2] :2@N1,C2,H2,N3,C4,C5,C6,N2,H21,H22,N7,C8,H8,N9,O6 (14 atoms) to :1@N1,C6,H6,C5,H5,C4,O4,N3,H3,C2,O2 (11 atoms), imaged. 4: [dihedral g1 :1@O5' :1@C5' :1@C4' :1@C3' type gamma] [:1@O5'](1) [:1@C5'](1) [:1@C4'](1) [:1@C3'](1) 5: [dihedral d1 :1@C5' :1@C4' :1@C3' :1@O3' type delta] [:1@C5'](1) [:1@C4'](1) [:1@C3'](1) [:1@O3'](1) 6: [dihedral e1 :1@C4' :1@C3' :1@O3' :2@P type epsilon] [:1@C4'](1) [:1@C3'](1) [:1@O3'](1) [:2@P](1) 7: [dihedral z1 :1@C3' :1@O3' :2@P :2@O5' type zeta] [:1@C3'](1) [:1@O3'](1) [:2@P](1) [:2@O5'](1) 8: [dihedral c1 :1@O4' :1@C1' :1@N1 :1@C2 type chi] [:1@O4'](1) [:1@C1'](1) [:1@N1](1) [:1@C2](1) 9: [dihedral a2 :1@O3' :2@P :2@O5' :2@C5' type alpha] [:1@O3'](1) [:2@P](1) [:2@O5'](1) [:2@C5'](1) 10: [dihedral b2 :2@P :2@O5' :2@C5' :2@C4' type beta] [:2@P](1) [:2@O5'](1) [:2@C5'](1) [:2@C4'](1) 11: [dihedral g2 :2@O5' :2@C5' :2@C4' :2@C3' type gamma] [:2@O5'](1) [:2@C5'](1) [:2@C4'](1) [:2@C3'](1) 12: [dihedral d2 :2@C5' :2@C4' :2@C3' :2@O3' type delta] [:2@C5'](1) [:2@C4'](1) [:2@C3'](1) [:2@O3'](1) 13: [dihedral c2 :2@O4' :2@C1' :2@N9 :2@C4 type chi] [:2@O4'](1) [:2@C1'](1) [:2@N9](1) [:2@C4](1) ----- ctraj.c6 (1-1600, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 1600 frames and processed 1600 frames. TIME: Avg. throughput= 97465.8869 frames / second. ACTION OUTPUT: DATASETS (14 total): rms_2_aform "rms_2_aform" (double, rms), size is 1600 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 1600 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 1600 COM "COM" (double, distance), size is 1600 g1 "g1" (double, torsion(gamma)), size is 1600 d1 "d1" (double, torsion(delta)), size is 1600 e1 "e1" (double, torsion(epsilon)), size is 1600 z1 "z1" (double, torsion(zeta)), size is 1600 c1 "c1" (double, torsion(chin)), size is 1600 a2 "a2" (double, torsion(alpha)), size is 1600 b2 "b2" (double, torsion(beta)), size is 1600 g2 "g2" (double, torsion(gamma)), size is 1600 d2 "d2" (double, torsion(delta)), size is 1600 c2 "c2" (double, torsion(chin)), size is 1600 RUN TIMING: TIME: Init : 0.0000 s ( 0.25%) TIME: Trajectory Process : 0.0164 s ( 99.37%) TIME: Action Post : 0.0000 s ( 0.02%) TIME: Analysis : 0.0000 s ( 0.00%) TIME: Data File Write : 0.0000 s ( 0.19%) TIME: Other : 0.0000 s ( 0.00%) TIME: Run Total 0.0165 s ---------- RUN END --------------------------------------------------- [avg rms_2_aform out avg-rmsd-all.dat] AVERAGE: Calculating average of 1 data sets. Data set base name 'AVERAGE_00016' Output to to 'avg-rmsd-all.dat' [hist rms_2_aform,0,5,0.1 out rmsd-hist.dat name RMSD norm] Hist: rmsd-hist.dat: Set up for 1 dimensions using the following datasets: [ rms_2_aform ] norm: Sum over bins will be normalized to 1.0. [hist COM,0,10,0.1 out COM-hist.dat name CoM norm] Hist: COM-hist.dat: Set up for 1 dimensions using the following datasets: [ COM ] norm: Sum over bins will be normalized to 1.0. [hist dist_sugar_ox,0,10,0.1 out distO2O4-hist.dat norm] Hist: distO2O4-hist.dat: Set up for 1 dimensions using the following datasets: [ dist_sugar_ox ] norm: Sum over bins will be normalized to 1.0. [hist dist_N3-O5p,0,10,0.1 out distN3-O5p-hist.dat norm] Hist: distN3-O5p-hist.dat: Set up for 1 dimensions using the following datasets: [ dist_N3-O5p ] norm: Sum over bins will be normalized to 1.0. [hist rms_2_aform,0,5,0.1 dist_sugar_ox,0,10,0.1 out 2dhist_rms-dist.gnu norm] Hist: 2dhist_rms-dist.gnu: Set up for 2 dimensions using the following datasets: [ rms_2_aform dist_sugar_ox ] norm: Sum over bins will be normalized to 1.0. [hist g1,-180,180,1 out dihed_g1-hist.dat name gamma_1 norm] Hist: dihed_g1-hist.dat: Set up for 1 dimensions using the following datasets: [ g1 ] norm: Sum over bins will be normalized to 1.0. [hist d1,-180,180,1 out dihed_d1-hist.dat name delta_1 norm] Hist: dihed_d1-hist.dat: Set up for 1 dimensions using the following datasets: [ d1 ] norm: Sum over bins will be normalized to 1.0. [hist e1,-180,180,1 out dihed_e1-hist.dat name epsilon_1 norm] Hist: dihed_e1-hist.dat: Set up for 1 dimensions using the following datasets: [ e1 ] norm: Sum over bins will be normalized to 1.0. [hist z1,-180,180,1 out dihed_z1-hist.dat name zeta_1 norm] Hist: dihed_z1-hist.dat: Set up for 1 dimensions using the following datasets: [ z1 ] norm: Sum over bins will be normalized to 1.0. [hist c1,-180,180,1 out dihed_c1-hist.dat name chi_1 norm] Hist: dihed_c1-hist.dat: Set up for 1 dimensions using the following datasets: [ c1 ] norm: Sum over bins will be normalized to 1.0. [hist a2,-180,180,1 out dihed_a2-hist.dat name alpha_2 norm] Hist: dihed_a2-hist.dat: Set up for 1 dimensions using the following datasets: [ a2 ] norm: Sum over bins will be normalized to 1.0. [hist b2,-180,180,1 out dihed_b2-hist.dat name beta_2 norm] Hist: dihed_b2-hist.dat: Set up for 1 dimensions using the following datasets: [ b2 ] norm: Sum over bins will be normalized to 1.0. [hist g2,-180,180,1 out dihed_g2-hist.dat name gamma_2 norm] Hist: dihed_g2-hist.dat: Set up for 1 dimensions using the following datasets: [ g2 ] norm: Sum over bins will be normalized to 1.0. [hist d2,-180,180,1 out dihed_d2-hist.dat name delta_2 norm] Hist: dihed_d2-hist.dat: Set up for 1 dimensions using the following datasets: [ d2 ] norm: Sum over bins will be normalized to 1.0. [hist c2,-180,180,1 out dihed_c2-hist.dat name chi_2 norm] Hist: dihed_c2-hist.dat: Set up for 1 dimensions using the following datasets: [ c2 ] norm: Sum over bins will be normalized to 1.0. ---------- RUN BEGIN ------------------------------------------------- PARAMETER FILES (1 total): 0: noWAt.topo.hmr, 63 atoms, 2 res, box: Orthogonal, 1 mol INPUT TRAJECTORIES (1 total): 0: 'ctraj.c6' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 1600 of 1600) Coordinate processing will occur on 1600 frames. REFERENCE FRAMES (1 total): 0: [a-form]:1 Active reference frame for distance-based masks is '[a-form]:1' BEGIN TRAJECTORY PROCESSING: ----- ctraj.c6 (1-1600, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 1600 frames and processed 1600 frames. TIME: Avg. throughput= 328677.0748 frames / second. ACTION OUTPUT: ANALYSIS: Performing 16 analyses: 0: [avg rms_2_aform out avg-rmsd-all.dat] 1: rms_2_aform 1: [hist rms_2_aform,0,5,0.1 out rmsd-hist.dat name RMSD norm] Calculating bins from min=0 max=5 step=0.1. Dim rms_2_aform: 0.000000->5.000000, step 0.100000, 50 bins. Hist: 1600 data points in each dimension. Hist: Allocating histogram, total bins = 50 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 1600 2: [hist COM,0,10,0.1 out COM-hist.dat name CoM norm] Calculating bins from min=0 max=10 step=0.1. Dim COM: 0.000000->10.000000, step 0.100000, 100 bins. Hist: 1600 data points in each dimension. Hist: Allocating histogram, total bins = 100 Warning: Frame 2 Coordinates out of bounds (-1) Warning: Frame 4 Coordinates out of bounds (-1) Warning: Frame 6 Coordinates out of bounds (-1) Warning: Frame 15 Coordinates out of bounds (-1) Warning: Frame 16 Coordinates out of bounds (-1) Warning: Frame 18 Coordinates out of bounds (-1) Warning: Frame 22 Coordinates out of bounds (-1) Warning: Frame 23 Coordinates out of bounds (-1) Warning: Frame 33 Coordinates out of bounds (-1) Warning: Frame 35 Coordinates out of bounds (-1) Warning: Frame 37 Coordinates out of bounds (-1) Warning: Frame 38 Coordinates out of bounds (-1) Warning: Frame 39 Coordinates out of bounds (-1) Warning: Frame 47 Coordinates out of bounds (-1) Warning: Frame 49 Coordinates out of bounds (-1) Warning: Frame 51 Coordinates out of bounds (-1) Warning: Frame 52 Coordinates out of bounds (-1) Warning: Frame 53 Coordinates out of bounds (-1) Warning: Frame 54 Coordinates out of bounds (-1) Warning: Frame 55 Coordinates out of bounds (-1) Warning: Frame 58 Coordinates out of bounds (-1) Warning: Frame 70 Coordinates out of bounds (-1) Warning: Frame 72 Coordinates out of bounds (-1) Warning: Frame 73 Coordinates out of bounds (-1) Warning: Frame 74 Coordinates out of bounds (-1) Warning: Frame 75 Coordinates out of bounds (-1) Warning: Frame 76 Coordinates out of bounds (-1) Warning: Frame 77 Coordinates out of bounds (-1) Warning: Frame 78 Coordinates out of bounds (-1) Warning: Frame 80 Coordinates out of bounds (-1) Warning: Frame 81 Coordinates out of bounds (-1) Warning: Frame 83 Coordinates out of bounds (-1) Warning: Frame 91 Coordinates out of bounds (-1) Warning: Frame 92 Coordinates out of bounds (-1) Warning: Frame 95 Coordinates out of bounds (-1) Warning: Frame 96 Coordinates out of bounds (-1) Warning: Frame 97 Coordinates out of bounds (-1) Warning: Frame 104 Coordinates out of bounds (-1) Warning: Frame 105 Coordinates out of bounds (-1) Warning: Frame 106 Coordinates out of bounds (-1) Warning: Frame 108 Coordinates out of bounds (-1) Warning: Frame 113 Coordinates out of bounds (-1) Warning: Frame 128 Coordinates out of bounds (-1) Warning: Frame 129 Coordinates out of bounds (-1) Warning: Frame 133 Coordinates out of bounds (-1) Warning: Frame 134 Coordinates out of bounds (-1) Warning: Frame 135 Coordinates out of bounds (-1) Warning: Frame 136 Coordinates out of bounds (-1) Warning: Frame 137 Coordinates out of bounds (-1) Warning: Frame 147 Coordinates out of bounds (-1) Warning: Frame 148 Coordinates out of bounds (-1) Warning: Frame 149 Coordinates out of bounds (-1) Warning: Frame 150 Coordinates out of bounds (-1) Warning: Frame 151 Coordinates out of bounds (-1) Warning: Frame 152 Coordinates out of bounds (-1) Warning: Frame 155 Coordinates out of bounds (-1) Warning: Frame 156 Coordinates out of bounds (-1) Warning: Frame 160 Coordinates out of bounds (-1) Warning: Frame 163 Coordinates out of bounds (-1) Warning: Frame 165 Coordinates out of bounds (-1) Warning: Frame 166 Coordinates out of bounds (-1) Warning: Frame 167 Coordinates out of bounds (-1) Warning: Frame 169 Coordinates out of bounds (-1) Warning: Frame 173 Coordinates out of bounds (-1) Warning: Frame 174 Coordinates out of bounds (-1) Warning: Frame 175 Coordinates out of bounds (-1) Warning: Frame 187 Coordinates out of bounds (-1) Warning: Frame 191 Coordinates out of bounds (-1) Warning: Frame 197 Coordinates out of bounds (-1) Warning: Frame 201 Coordinates out of bounds (-1) Warning: Frame 206 Coordinates out of bounds (-1) Warning: Frame 207 Coordinates out of bounds (-1) Warning: Frame 208 Coordinates out of bounds (-1) Warning: Frame 209 Coordinates out of bounds (-1) Warning: Frame 210 Coordinates out of bounds (-1) Warning: Frame 211 Coordinates out of bounds (-1) Warning: Frame 212 Coordinates out of bounds (-1) Warning: Frame 213 Coordinates out of bounds (-1) Warning: Frame 214 Coordinates out of bounds (-1) Warning: Frame 215 Coordinates out of bounds (-1) Warning: Frame 216 Coordinates out of bounds (-1) Warning: Frame 218 Coordinates out of bounds (-1) Warning: Frame 221 Coordinates out of bounds (-1) Warning: Frame 223 Coordinates out of bounds (-1) Warning: Frame 224 Coordinates out of bounds (-1) Warning: Frame 231 Coordinates out of bounds (-1) Warning: Frame 232 Coordinates out of bounds (-1) Warning: Frame 237 Coordinates out of bounds (-1) Warning: Frame 238 Coordinates out of bounds (-1) Warning: Frame 245 Coordinates out of bounds (-1) Warning: Frame 246 Coordinates out of bounds (-1) Warning: Frame 247 Coordinates out of bounds (-1) Warning: Frame 248 Coordinates out of bounds (-1) Warning: Frame 250 Coordinates out of bounds (-1) Warning: Frame 251 Coordinates out of bounds (-1) Warning: Frame 252 Coordinates out of bounds (-1) Warning: Frame 253 Coordinates out of bounds (-1) Warning: Frame 260 Coordinates out of bounds (-1) Warning: Frame 265 Coordinates out of bounds (-1) Warning: Frame 274 Coordinates out of bounds (-1) Warning: Frame 278 Coordinates out of bounds (-1) Warning: Frame 291 Coordinates out of bounds (-1) Warning: Frame 297 Coordinates out of bounds (-1) Warning: Frame 300 Coordinates out of bounds (-1) Warning: Frame 305 Coordinates out of bounds (-1) Warning: Frame 308 Coordinates out of bounds (-1) Warning: Frame 309 Coordinates out of bounds (-1) Warning: Frame 310 Coordinates out of bounds (-1) Warning: Frame 321 Coordinates out of bounds (-1) Warning: Frame 322 Coordinates out of bounds (-1) Warning: Frame 323 Coordinates out of bounds (-1) Warning: Frame 325 Coordinates out of bounds (-1) Warning: Frame 327 Coordinates out of bounds (-1) Warning: Frame 329 Coordinates out of bounds (-1) Warning: Frame 333 Coordinates out of bounds (-1) Warning: Frame 346 Coordinates out of bounds (-1) Warning: Frame 354 Coordinates out of bounds (-1) Warning: Frame 357 Coordinates out of bounds (-1) Warning: Frame 358 Coordinates out of bounds (-1) Warning: Frame 359 Coordinates out of bounds (-1) Warning: Frame 360 Coordinates out of bounds (-1) Warning: Frame 361 Coordinates out of bounds (-1) Warning: Frame 362 Coordinates out of bounds (-1) Warning: Frame 364 Coordinates out of bounds (-1) Warning: Frame 367 Coordinates out of bounds (-1) Warning: Frame 368 Coordinates out of bounds (-1) Warning: Frame 369 Coordinates out of bounds (-1) Warning: Frame 370 Coordinates out of bounds (-1) Warning: Frame 375 Coordinates out of bounds (-1) Warning: Frame 378 Coordinates out of bounds (-1) Warning: Frame 379 Coordinates out of bounds (-1) Warning: Frame 381 Coordinates out of bounds (-1) Warning: Frame 384 Coordinates out of bounds (-1) Warning: Frame 392 Coordinates out of bounds (-1) Warning: Frame 394 Coordinates out of bounds (-1) Warning: Frame 398 Coordinates out of bounds (-1) Warning: Frame 401 Coordinates out of bounds (-1) Warning: Frame 402 Coordinates out of bounds (-1) Warning: Frame 406 Coordinates out of bounds (-1) Warning: Frame 408 Coordinates out of bounds (-1) Warning: Frame 413 Coordinates out of bounds (-1) Warning: Frame 415 Coordinates out of bounds (-1) Warning: Frame 420 Coordinates out of bounds (-1) Warning: Frame 421 Coordinates out of bounds (-1) Warning: Frame 426 Coordinates out of bounds (-1) Warning: Frame 427 Coordinates out of bounds (-1) Warning: Frame 428 Coordinates out of bounds (-1) Warning: Frame 429 Coordinates out of bounds (-1) Warning: Frame 430 Coordinates out of bounds (-1) Warning: Frame 431 Coordinates out of bounds (-1) Warning: Frame 437 Coordinates out of bounds (-1) Warning: Frame 439 Coordinates out of bounds (-1) Warning: Frame 440 Coordinates out of bounds (-1) Warning: Frame 441 Coordinates out of bounds (-1) Warning: Frame 446 Coordinates out of bounds (-1) Warning: Frame 454 Coordinates out of bounds (-1) Warning: Frame 464 Coordinates out of bounds (-1) Warning: Frame 465 Coordinates out of bounds (-1) Warning: Frame 467 Coordinates out of bounds (-1) Warning: Frame 468 Coordinates out of bounds (-1) Warning: Frame 473 Coordinates out of bounds (-1) Warning: Frame 479 Coordinates out of bounds (-1) Warning: Frame 497 Coordinates out of bounds (-1) Warning: Frame 498 Coordinates out of bounds (-1) Warning: Frame 517 Coordinates out of bounds (-1) Warning: Frame 519 Coordinates out of bounds (-1) Warning: Frame 520 Coordinates out of bounds (-1) Warning: Frame 521 Coordinates out of bounds (-1) Warning: Frame 528 Coordinates out of bounds (-1) Warning: Frame 540 Coordinates out of bounds (-1) Warning: Frame 541 Coordinates out of bounds (-1) Warning: Frame 542 Coordinates out of bounds (-1) Warning: Frame 546 Coordinates out of bounds (-1) Warning: Frame 549 Coordinates out of bounds (-1) Warning: Frame 550 Coordinates out of bounds (-1) Warning: Frame 551 Coordinates out of bounds (-1) Warning: Frame 552 Coordinates out of bounds (-1) Warning: Frame 553 Coordinates out of bounds (-1) Warning: Frame 554 Coordinates out of bounds (-1) Warning: Frame 555 Coordinates out of bounds (-1) Warning: Frame 556 Coordinates out of bounds (-1) Warning: Frame 557 Coordinates out of bounds (-1) Warning: Frame 558 Coordinates out of bounds (-1) Warning: Frame 559 Coordinates out of bounds (-1) Warning: Frame 560 Coordinates out of bounds (-1) Warning: Frame 561 Coordinates out of bounds (-1) Warning: Frame 562 Coordinates out of bounds (-1) Warning: Frame 563 Coordinates out of bounds (-1) Warning: Frame 564 Coordinates out of bounds (-1) Warning: Frame 565 Coordinates out of bounds (-1) Warning: Frame 566 Coordinates out of bounds (-1) Warning: Frame 567 Coordinates out of bounds (-1) Warning: Frame 568 Coordinates out of bounds (-1) Warning: Frame 570 Coordinates out of bounds (-1) Warning: Frame 571 Coordinates out of bounds (-1) Warning: Frame 572 Coordinates out of bounds (-1) Warning: Frame 575 Coordinates out of bounds (-1) Warning: Frame 584 Coordinates out of bounds (-1) Warning: Frame 585 Coordinates out of bounds (-1) Warning: Frame 588 Coordinates out of bounds (-1) Warning: Frame 589 Coordinates out of bounds (-1) Warning: Frame 598 Coordinates out of bounds (-1) Warning: Frame 599 Coordinates out of bounds (-1) Warning: Frame 600 Coordinates out of bounds (-1) Warning: Frame 603 Coordinates out of bounds (-1) Warning: Frame 604 Coordinates out of bounds (-1) Warning: Frame 610 Coordinates out of bounds (-1) Warning: Frame 611 Coordinates out of bounds (-1) Warning: Frame 618 Coordinates out of bounds (-1) Warning: Frame 632 Coordinates out of bounds (-1) Warning: Frame 633 Coordinates out of bounds (-1) Warning: Frame 636 Coordinates out of bounds (-1) Warning: Frame 643 Coordinates out of bounds (-1) Warning: Frame 644 Coordinates out of bounds (-1) Warning: Frame 646 Coordinates out of bounds (-1) Warning: Frame 647 Coordinates out of bounds (-1) Warning: Frame 651 Coordinates out of bounds (-1) Warning: Frame 659 Coordinates out of bounds (-1) Warning: Frame 662 Coordinates out of bounds (-1) Warning: Frame 679 Coordinates out of bounds (-1) Warning: Frame 680 Coordinates out of bounds (-1) Warning: Frame 685 Coordinates out of bounds (-1) Warning: Frame 686 Coordinates out of bounds (-1) Warning: Frame 687 Coordinates out of bounds (-1) Warning: Frame 688 Coordinates out of bounds (-1) Warning: Frame 694 Coordinates out of bounds (-1) Warning: Frame 697 Coordinates out of bounds (-1) Warning: Frame 706 Coordinates out of bounds (-1) Warning: Frame 723 Coordinates out of bounds (-1) Warning: Frame 732 Coordinates out of bounds (-1) Warning: Frame 746 Coordinates out of bounds (-1) Warning: Frame 750 Coordinates out of bounds (-1) Warning: Frame 751 Coordinates out of bounds (-1) Warning: Frame 752 Coordinates out of bounds (-1) Warning: Frame 753 Coordinates out of bounds (-1) Warning: Frame 754 Coordinates out of bounds (-1) Warning: Frame 755 Coordinates out of bounds (-1) Warning: Frame 756 Coordinates out of bounds (-1) Warning: Frame 761 Coordinates out of bounds (-1) Warning: Frame 780 Coordinates out of bounds (-1) Warning: Frame 782 Coordinates out of bounds (-1) Warning: Frame 787 Coordinates out of bounds (-1) Warning: Frame 788 Coordinates out of bounds (-1) Warning: Frame 799 Coordinates out of bounds (-1) Warning: Frame 805 Coordinates out of bounds (-1) Warning: Frame 806 Coordinates out of bounds (-1) Warning: Frame 808 Coordinates out of bounds (-1) Warning: Frame 814 Coordinates out of bounds (-1) Warning: Frame 824 Coordinates out of bounds (-1) Warning: Frame 839 Coordinates out of bounds (-1) Warning: Frame 844 Coordinates out of bounds (-1) Warning: Frame 849 Coordinates out of bounds (-1) Warning: Frame 856 Coordinates out of bounds (-1) Warning: Frame 866 Coordinates out of bounds (-1) Warning: Frame 876 Coordinates out of bounds (-1) Warning: Frame 878 Coordinates out of bounds (-1) Warning: Frame 879 Coordinates out of bounds (-1) Warning: Frame 881 Coordinates out of bounds (-1) Warning: Frame 893 Coordinates out of bounds (-1) Warning: Frame 906 Coordinates out of bounds (-1) Warning: Frame 907 Coordinates out of bounds (-1) Warning: Frame 908 Coordinates out of bounds (-1) Warning: Frame 911 Coordinates out of bounds (-1) Warning: Frame 914 Coordinates out of bounds (-1) Warning: Frame 917 Coordinates out of bounds (-1) Warning: Frame 918 Coordinates out of bounds (-1) Warning: Frame 923 Coordinates out of bounds (-1) Warning: Frame 926 Coordinates out of bounds (-1) Warning: Frame 927 Coordinates out of bounds (-1) Warning: Frame 930 Coordinates out of bounds (-1) Warning: Frame 937 Coordinates out of bounds (-1) Warning: Frame 938 Coordinates out of bounds (-1) Warning: Frame 939 Coordinates out of bounds (-1) Warning: Frame 940 Coordinates out of bounds (-1) Warning: Frame 944 Coordinates out of bounds (-1) Warning: Frame 949 Coordinates out of bounds (-1) Warning: Frame 970 Coordinates out of bounds (-1) Warning: Frame 972 Coordinates out of bounds (-1) Warning: Frame 985 Coordinates out of bounds (-1) Warning: Frame 987 Coordinates out of bounds (-1) Warning: Frame 993 Coordinates out of bounds (-1) Warning: Frame 994 Coordinates out of bounds (-1) Warning: Frame 995 Coordinates out of bounds (-1) Warning: Frame 998 Coordinates out of bounds (-1) Warning: Frame 1008 Coordinates out of bounds (-1) Warning: Frame 1009 Coordinates out of bounds (-1) Warning: Frame 1010 Coordinates out of bounds (-1) Warning: Frame 1011 Coordinates out of bounds (-1) Warning: Frame 1017 Coordinates out of bounds (-1) Warning: Frame 1018 Coordinates out of bounds (-1) Warning: Frame 1019 Coordinates out of bounds (-1) Warning: Frame 1020 Coordinates out of bounds (-1) Warning: Frame 1021 Coordinates out of bounds (-1) Warning: Frame 1022 Coordinates out of bounds (-1) Warning: Frame 1023 Coordinates out of bounds (-1) Warning: Frame 1027 Coordinates out of bounds (-1) Warning: Frame 1029 Coordinates out of bounds (-1) Warning: Frame 1030 Coordinates out of bounds (-1) Warning: Frame 1031 Coordinates out of bounds (-1) Warning: Frame 1035 Coordinates out of bounds (-1) Warning: Frame 1042 Coordinates out of bounds (-1) Warning: Frame 1044 Coordinates out of bounds (-1) Warning: Frame 1052 Coordinates out of bounds (-1) Warning: Frame 1053 Coordinates out of bounds (-1) Warning: Frame 1057 Coordinates out of bounds (-1) Warning: Frame 1058 Coordinates out of bounds (-1) Warning: Frame 1060 Coordinates out of bounds (-1) Warning: Frame 1061 Coordinates out of bounds (-1) Warning: Frame 1062 Coordinates out of bounds (-1) Warning: Frame 1072 Coordinates out of bounds (-1) Warning: Frame 1073 Coordinates out of bounds (-1) Warning: Frame 1074 Coordinates out of bounds (-1) Warning: Frame 1075 Coordinates out of bounds (-1) Warning: Frame 1079 Coordinates out of bounds (-1) Warning: Frame 1082 Coordinates out of bounds (-1) Warning: Frame 1085 Coordinates out of bounds (-1) Warning: Frame 1088 Coordinates out of bounds (-1) Warning: Frame 1089 Coordinates out of bounds (-1) Warning: Frame 1090 Coordinates out of bounds (-1) Warning: Frame 1091 Coordinates out of bounds (-1) Warning: Frame 1092 Coordinates out of bounds (-1) Warning: Frame 1099 Coordinates out of bounds (-1) Warning: Frame 1101 Coordinates out of bounds (-1) Warning: Frame 1118 Coordinates out of bounds (-1) Warning: Frame 1122 Coordinates out of bounds (-1) Warning: Frame 1123 Coordinates out of bounds (-1) Warning: Frame 1124 Coordinates out of bounds (-1) Warning: Frame 1125 Coordinates out of bounds (-1) Warning: Frame 1126 Coordinates out of bounds (-1) Warning: Frame 1127 Coordinates out of bounds (-1) Warning: Frame 1128 Coordinates out of bounds (-1) Warning: Frame 1129 Coordinates out of bounds (-1) Warning: Frame 1130 Coordinates out of bounds (-1) Warning: Frame 1131 Coordinates out of bounds (-1) Warning: Frame 1132 Coordinates out of bounds (-1) Warning: Frame 1133 Coordinates out of bounds (-1) Warning: Frame 1134 Coordinates out of bounds (-1) Warning: Frame 1135 Coordinates out of bounds (-1) Warning: Frame 1138 Coordinates out of bounds (-1) Warning: Frame 1139 Coordinates out of bounds (-1) Warning: Frame 1140 Coordinates out of bounds (-1) Warning: Frame 1141 Coordinates out of bounds (-1) Warning: Frame 1142 Coordinates out of bounds (-1) Warning: Frame 1145 Coordinates out of bounds (-1) Warning: Frame 1146 Coordinates out of bounds (-1) Warning: Frame 1148 Coordinates out of bounds (-1) Warning: Frame 1149 Coordinates out of bounds (-1) Warning: Frame 1152 Coordinates out of bounds (-1) Warning: Frame 1161 Coordinates out of bounds (-1) Warning: Frame 1163 Coordinates out of bounds (-1) Warning: Frame 1164 Coordinates out of bounds (-1) Warning: Frame 1168 Coordinates out of bounds (-1) Warning: Frame 1172 Coordinates out of bounds (-1) Warning: Frame 1174 Coordinates out of bounds (-1) Warning: Frame 1175 Coordinates out of bounds (-1) Warning: Frame 1176 Coordinates out of bounds (-1) Warning: Frame 1177 Coordinates out of bounds (-1) Warning: Frame 1179 Coordinates out of bounds (-1) Warning: Frame 1183 Coordinates out of bounds (-1) Warning: Frame 1192 Coordinates out of bounds (-1) Warning: Frame 1194 Coordinates out of bounds (-1) Warning: Frame 1199 Coordinates out of bounds (-1) Warning: Frame 1201 Coordinates out of bounds (-1) Warning: Frame 1203 Coordinates out of bounds (-1) Warning: Frame 1204 Coordinates out of bounds (-1) Warning: Frame 1205 Coordinates out of bounds (-1) Warning: Frame 1206 Coordinates out of bounds (-1) Warning: Frame 1207 Coordinates out of bounds (-1) Warning: Frame 1209 Coordinates out of bounds (-1) Warning: Frame 1210 Coordinates out of bounds (-1) Warning: Frame 1211 Coordinates out of bounds (-1) Warning: Frame 1213 Coordinates out of bounds (-1) Warning: Frame 1215 Coordinates out of bounds (-1) Warning: Frame 1216 Coordinates out of bounds (-1) Warning: Frame 1229 Coordinates out of bounds (-1) Warning: Frame 1231 Coordinates out of bounds (-1) Warning: Frame 1236 Coordinates out of bounds (-1) Warning: Frame 1237 Coordinates out of bounds (-1) Warning: Frame 1239 Coordinates out of bounds (-1) Warning: Frame 1243 Coordinates out of bounds (-1) Warning: Frame 1244 Coordinates out of bounds (-1) Warning: Frame 1251 Coordinates out of bounds (-1) Warning: Frame 1252 Coordinates out of bounds (-1) Warning: Frame 1253 Coordinates out of bounds (-1) Warning: Frame 1254 Coordinates out of bounds (-1) Warning: Frame 1255 Coordinates out of bounds (-1) Warning: Frame 1256 Coordinates out of bounds (-1) Warning: Frame 1257 Coordinates out of bounds (-1) Warning: Frame 1258 Coordinates out of bounds (-1) Warning: Frame 1259 Coordinates out of bounds (-1) Warning: Frame 1260 Coordinates out of bounds (-1) Warning: Frame 1261 Coordinates out of bounds (-1) Warning: Frame 1262 Coordinates out of bounds (-1) Warning: Frame 1265 Coordinates out of bounds (-1) Warning: Frame 1269 Coordinates out of bounds (-1) Warning: Frame 1272 Coordinates out of bounds (-1) Warning: Frame 1273 Coordinates out of bounds (-1) Warning: Frame 1274 Coordinates out of bounds (-1) Warning: Frame 1275 Coordinates out of bounds (-1) Warning: Frame 1277 Coordinates out of bounds (-1) Warning: Frame 1278 Coordinates out of bounds (-1) Warning: Frame 1279 Coordinates out of bounds (-1) Warning: Frame 1281 Coordinates out of bounds (-1) Warning: Frame 1294 Coordinates out of bounds (-1) Warning: Frame 1295 Coordinates out of bounds (-1) Warning: Frame 1296 Coordinates out of bounds (-1) Warning: Frame 1297 Coordinates out of bounds (-1) Warning: Frame 1298 Coordinates out of bounds (-1) Warning: Frame 1299 Coordinates out of bounds (-1) Warning: Frame 1301 Coordinates out of bounds (-1) Warning: Frame 1302 Coordinates out of bounds (-1) Warning: Frame 1309 Coordinates out of bounds (-1) Warning: Frame 1311 Coordinates out of bounds (-1) Warning: Frame 1312 Coordinates out of bounds (-1) Warning: Frame 1313 Coordinates out of bounds (-1) Warning: Frame 1315 Coordinates out of bounds (-1) Warning: Frame 1316 Coordinates out of bounds (-1) Warning: Frame 1317 Coordinates out of bounds (-1) Warning: Frame 1318 Coordinates out of bounds (-1) Warning: Frame 1319 Coordinates out of bounds (-1) Warning: Frame 1320 Coordinates out of bounds (-1) Warning: Frame 1321 Coordinates out of bounds (-1) Warning: Frame 1322 Coordinates out of bounds (-1) Warning: Frame 1323 Coordinates out of bounds (-1) Warning: Frame 1324 Coordinates out of bounds (-1) Warning: Frame 1325 Coordinates out of bounds (-1) Warning: Frame 1328 Coordinates out of bounds (-1) Warning: Frame 1329 Coordinates out of bounds (-1) Warning: Frame 1331 Coordinates out of bounds (-1) Warning: Frame 1334 Coordinates out of bounds (-1) Warning: Frame 1337 Coordinates out of bounds (-1) Warning: Frame 1338 Coordinates out of bounds (-1) Warning: Frame 1339 Coordinates out of bounds (-1) Warning: Frame 1340 Coordinates out of bounds (-1) Warning: Frame 1342 Coordinates out of bounds (-1) Warning: Frame 1343 Coordinates out of bounds (-1) Warning: Frame 1344 Coordinates out of bounds (-1) Warning: Frame 1345 Coordinates out of bounds (-1) Warning: Frame 1347 Coordinates out of bounds (-1) Warning: Frame 1348 Coordinates out of bounds (-1) Warning: Frame 1350 Coordinates out of bounds (-1) Warning: Frame 1356 Coordinates out of bounds (-1) Warning: Frame 1359 Coordinates out of bounds (-1) Warning: Frame 1361 Coordinates out of bounds (-1) Warning: Frame 1362 Coordinates out of bounds (-1) Warning: Frame 1365 Coordinates out of bounds (-1) Warning: Frame 1366 Coordinates out of bounds (-1) Warning: Frame 1368 Coordinates out of bounds (-1) Warning: Frame 1382 Coordinates out of bounds (-1) Warning: Frame 1383 Coordinates out of bounds (-1) Warning: Frame 1384 Coordinates out of bounds (-1) Warning: Frame 1388 Coordinates out of bounds (-1) Warning: Frame 1389 Coordinates out of bounds (-1) Warning: Frame 1391 Coordinates out of bounds (-1) Warning: Frame 1398 Coordinates out of bounds (-1) Warning: Frame 1403 Coordinates out of bounds (-1) Warning: Frame 1404 Coordinates out of bounds (-1) Warning: Frame 1405 Coordinates out of bounds (-1) Warning: Frame 1407 Coordinates out of bounds (-1) Warning: Frame 1411 Coordinates out of bounds (-1) Warning: Frame 1412 Coordinates out of bounds (-1) Warning: Frame 1419 Coordinates out of bounds (-1) Warning: Frame 1423 Coordinates out of bounds (-1) Warning: Frame 1433 Coordinates out of bounds (-1) Warning: Frame 1434 Coordinates out of bounds (-1) Warning: Frame 1437 Coordinates out of bounds (-1) Warning: Frame 1439 Coordinates out of bounds (-1) Warning: Frame 1441 Coordinates out of bounds (-1) Warning: Frame 1442 Coordinates out of bounds (-1) Warning: Frame 1455 Coordinates out of bounds (-1) Warning: Frame 1456 Coordinates out of bounds (-1) Warning: Frame 1460 Coordinates out of bounds (-1) Warning: Frame 1463 Coordinates out of bounds (-1) Warning: Frame 1470 Coordinates out of bounds (-1) Warning: Frame 1487 Coordinates out of bounds (-1) Warning: Frame 1489 Coordinates out of bounds (-1) Warning: Frame 1490 Coordinates out of bounds (-1) Warning: Frame 1491 Coordinates out of bounds (-1) Warning: Frame 1495 Coordinates out of bounds (-1) Warning: Frame 1496 Coordinates out of bounds (-1) Warning: Frame 1497 Coordinates out of bounds (-1) Warning: Frame 1499 Coordinates out of bounds (-1) Warning: Frame 1500 Coordinates out of bounds (-1) Warning: Frame 1507 Coordinates out of bounds (-1) Warning: Frame 1516 Coordinates out of bounds (-1) Warning: Frame 1518 Coordinates out of bounds (-1) Warning: Frame 1533 Coordinates out of bounds (-1) Warning: Frame 1536 Coordinates out of bounds (-1) Warning: Frame 1538 Coordinates out of bounds (-1) Warning: Frame 1539 Coordinates out of bounds (-1) Warning: Frame 1540 Coordinates out of bounds (-1) Warning: Frame 1542 Coordinates out of bounds (-1) Warning: Frame 1543 Coordinates out of bounds (-1) Warning: Frame 1545 Coordinates out of bounds (-1) Warning: Frame 1546 Coordinates out of bounds (-1) Warning: Frame 1547 Coordinates out of bounds (-1) Warning: Frame 1548 Coordinates out of bounds (-1) Warning: Frame 1549 Coordinates out of bounds (-1) Warning: Frame 1550 Coordinates out of bounds (-1) Warning: Frame 1552 Coordinates out of bounds (-1) Warning: Frame 1555 Coordinates out of bounds (-1) Warning: Frame 1557 Coordinates out of bounds (-1) Warning: Frame 1559 Coordinates out of bounds (-1) Warning: Frame 1560 Coordinates out of bounds (-1) Warning: Frame 1561 Coordinates out of bounds (-1) Warning: Frame 1568 Coordinates out of bounds (-1) Warning: Frame 1570 Coordinates out of bounds (-1) Warning: Frame 1571 Coordinates out of bounds (-1) Warning: Frame 1572 Coordinates out of bounds (-1) Warning: Frame 1573 Coordinates out of bounds (-1) Warning: Frame 1583 Coordinates out of bounds (-1) Warning: Frame 1585 Coordinates out of bounds (-1) Warning: Frame 1590 Coordinates out of bounds (-1) Warning: Frame 1594 Coordinates out of bounds (-1) Warning: Frame 1595 Coordinates out of bounds (-1) Warning: Frame 1597 Coordinates out of bounds (-1) Warning: Frame 1598 Coordinates out of bounds (-1) Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 1083 3: [hist dist_sugar_ox,0,10,0.1 out distO2O4-hist.dat norm] Calculating bins from min=0 max=10 step=0.1. Dim dist_sugar_ox: 0.000000->10.000000, step 0.100000, 100 bins. Hist: 1600 data points in each dimension. Hist: Allocating histogram, total bins = 100 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 1600 4: [hist dist_N3-O5p,0,10,0.1 out distN3-O5p-hist.dat norm] Calculating bins from min=0 max=10 step=0.1. Dim dist_N3-O5p: 0.000000->10.000000, step 0.100000, 100 bins. Hist: 1600 data points in each dimension. Hist: Allocating histogram, total bins = 100 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 1600 5: [hist rms_2_aform,0,5,0.1 dist_sugar_ox,0,10,0.1 out 2dhist_rms-dist.gnu norm] Calculating bins from min=0 max=5 step=0.1. Dim rms_2_aform: 0.000000->5.000000, step 0.100000, 50 bins. Calculating bins from min=0 max=10 step=0.1. Dim dist_sugar_ox: 0.000000->10.000000, step 0.100000, 100 bins. Hist: 1600 data points in each dimension. Hist: Allocating histogram, total bins = 5000 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 1600 6: [hist g1,-180,180,1 out dihed_g1-hist.dat name gamma_1 norm] Calculating bins from min=-180 max=180 step=1. Dim g1: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 1600 data points in each dimension. Hist: Allocating histogram, total bins = 360 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 1600 7: [hist d1,-180,180,1 out dihed_d1-hist.dat name delta_1 norm] Calculating bins from min=-180 max=180 step=1. Dim d1: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 1600 data points in each dimension. Hist: Allocating histogram, total bins = 360 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 1600 8: [hist e1,-180,180,1 out dihed_e1-hist.dat name epsilon_1 norm] Calculating bins from min=-180 max=180 step=1. Dim e1: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 1600 data points in each dimension. Hist: Allocating histogram, total bins = 360 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 1600 9: [hist z1,-180,180,1 out dihed_z1-hist.dat name zeta_1 norm] Calculating bins from min=-180 max=180 step=1. Dim z1: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 1600 data points in each dimension. Hist: Allocating histogram, total bins = 360 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 1600 10: [hist c1,-180,180,1 out dihed_c1-hist.dat name chi_1 norm] Calculating bins from min=-180 max=180 step=1. Dim c1: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 1600 data points in each dimension. Hist: Allocating histogram, total bins = 360 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 1600 11: [hist a2,-180,180,1 out dihed_a2-hist.dat name alpha_2 norm] Calculating bins from min=-180 max=180 step=1. Dim a2: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 1600 data points in each dimension. Hist: Allocating histogram, total bins = 360 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 1600 12: [hist b2,-180,180,1 out dihed_b2-hist.dat name beta_2 norm] Calculating bins from min=-180 max=180 step=1. Dim b2: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 1600 data points in each dimension. Hist: Allocating histogram, total bins = 360 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 1600 13: [hist g2,-180,180,1 out dihed_g2-hist.dat name gamma_2 norm] Calculating bins from min=-180 max=180 step=1. Dim g2: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 1600 data points in each dimension. Hist: Allocating histogram, total bins = 360 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 1600 14: [hist d2,-180,180,1 out dihed_d2-hist.dat name delta_2 norm] Calculating bins from min=-180 max=180 step=1. Dim d2: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 1600 data points in each dimension. Hist: Allocating histogram, total bins = 360 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 1600 15: [hist c2,-180,180,1 out dihed_c2-hist.dat name chi_2 norm] Calculating bins from min=-180 max=180 step=1. Dim c2: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 1600 data points in each dimension. Hist: Allocating histogram, total bins = 360 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 1600 TIME: Analyses took 0.0011 seconds. DATASETS (36 total): rms_2_aform "rms_2_aform" (double, rms), size is 1600 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 1600 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 1600 COM "COM" (double, distance), size is 1600 g1 "g1" (double, torsion(gamma)), size is 1600 d1 "d1" (double, torsion(delta)), size is 1600 e1 "e1" (double, torsion(epsilon)), size is 1600 z1 "z1" (double, torsion(zeta)), size is 1600 c1 "c1" (double, torsion(chin)), size is 1600 a2 "a2" (double, torsion(alpha)), size is 1600 b2 "b2" (double, torsion(beta)), size is 1600 g2 "g2" (double, torsion(gamma)), size is 1600 d2 "d2" (double, torsion(delta)), size is 1600 c2 "c2" (double, torsion(chin)), size is 1600 AVERAGE_00016[avg] "AVERAGE_00016[avg]" (double), size is 1 AVERAGE_00016[sd] "AVERAGE_00016[sd]" (double), size is 1 AVERAGE_00016[ymin] "AVERAGE_00016[ymin]" (double), size is 1 AVERAGE_00016[ymax] "AVERAGE_00016[ymax]" (double), size is 1 AVERAGE_00016[yminidx] "AVERAGE_00016[yminidx]" (integer), size is 1 AVERAGE_00016[ymaxidx] "AVERAGE_00016[ymaxidx]" (integer), size is 1 AVERAGE_00016[names] "AVERAGE_00016[names]" (string), size is 1 RMSD "RMSD" (double), size is 50 CoM "CoM" (double), size is 100 Hist_00025 "Hist_00025" (double), size is 100 Hist_00026 "Hist_00026" (double), size is 100 Hist_00027 "Hist_00027" (double matrix), size is 5000 gamma_1 "gamma_1" (double), size is 360 delta_1 "delta_1" (double), size is 360 epsilon_1 "epsilon_1" (double), size is 360 zeta_1 "zeta_1" (double), size is 360 chi_1 "chi_1" (double), size is 360 alpha_2 "alpha_2" (double), size is 360 beta_2 "beta_2" (double), size is 360 gamma_2 "gamma_2" (double), size is 360 delta_2 "delta_2" (double), size is 360 chi_2 "chi_2" (double), size is 360 DATAFILES (16 total): avg-rmsd-all.dat (Standard Data File): AVERAGE_00016[avg] AVERAGE_00016[sd] AVERAGE_00016[ymin] AVERAGE_00016[ymax] AVERAGE_00016[yminidx] AVERAGE_00016[ymaxidx] AVERAGE_00016[names] rmsd-hist.dat (Standard Data File): RMSD COM-hist.dat (Standard Data File): CoM distO2O4-hist.dat (Standard Data File): Hist_00025 distN3-O5p-hist.dat (Standard Data File): Hist_00026 2dhist_rms-dist.gnu (Gnuplot File): Hist_00027 dihed_g1-hist.dat (Standard Data File): gamma_1 dihed_d1-hist.dat (Standard Data File): delta_1 dihed_e1-hist.dat (Standard Data File): epsilon_1 dihed_z1-hist.dat (Standard Data File): zeta_1 dihed_c1-hist.dat (Standard Data File): chi_1 dihed_a2-hist.dat (Standard Data File): alpha_2 dihed_b2-hist.dat (Standard Data File): beta_2 dihed_g2-hist.dat (Standard Data File): gamma_2 dihed_d2-hist.dat (Standard Data File): delta_2 dihed_c2-hist.dat (Standard Data File): chi_2 RUN TIMING: TIME: Init : 0.0000 s ( 0.08%) TIME: Trajectory Process : 0.0049 s ( 14.02%) TIME: Action Post : 0.0000 s ( 0.00%) TIME: Analysis : 0.0011 s ( 3.21%) TIME: Data File Write : 0.0287 s ( 82.62%) TIME: Other : 0.0000 s ( 0.00%) TIME: Run Total 0.0347 s ---------- RUN END --------------------------------------------------- TIME: Total execution time: 0.0652 seconds. -------------------------------------------------------------------------------- To cite CPPTRAJ use: Daniel R. Roe and Thomas E. Cheatham, III, "PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data". J. Chem. Theory Comput., 2013, 9 (7), pp 3084-3095.