CPPTRAJ: Trajectory Analysis. V16.00b ___ ___ ___ ___ | \/ | \/ | \/ | _|_/\_|_/\_|_/\_|_ | Date/time: 05/31/16 15:22:02 | Available memory: 2.996 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.c5] Reading '../ctraj.c5' 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.c5' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 3175 of 3175) Coordinate processing will occur on 3175 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.c5 (1-3175, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 3175 frames and processed 3175 frames. TIME: Avg. throughput= 193845.7781 frames / second. ACTION OUTPUT: DATASETS (14 total): rms_2_aform "rms_2_aform" (double, rms), size is 3175 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 3175 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 3175 COM "COM" (double, distance), size is 3175 g1 "g1" (double, torsion(gamma)), size is 3175 d1 "d1" (double, torsion(delta)), size is 3175 e1 "e1" (double, torsion(epsilon)), size is 3175 z1 "z1" (double, torsion(zeta)), size is 3175 c1 "c1" (double, torsion(chin)), size is 3175 a2 "a2" (double, torsion(alpha)), size is 3175 b2 "b2" (double, torsion(beta)), size is 3175 g2 "g2" (double, torsion(gamma)), size is 3175 d2 "d2" (double, torsion(delta)), size is 3175 c2 "c2" (double, torsion(chin)), size is 3175 RUN TIMING: TIME: Init : 0.0000 s ( 0.19%) TIME: Trajectory Process : 0.0164 s ( 99.58%) TIME: Action Post : 0.0000 s ( 0.01%) TIME: Analysis : 0.0000 s ( 0.00%) TIME: Data File Write : 0.0000 s ( 0.12%) TIME: Other : 0.0000 s ( 0.00%) TIME: Run Total 0.0164 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.c5' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 3175 of 3175) Coordinate processing will occur on 3175 frames. REFERENCE FRAMES (1 total): 0: [a-form]:1 Active reference frame for distance-based masks is '[a-form]:1' BEGIN TRAJECTORY PROCESSING: ----- ctraj.c5 (1-3175, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 3175 frames and processed 3175 frames. TIME: Avg. throughput= 741475.9458 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: 3175 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 3175 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: 3175 data points in each dimension. Hist: Allocating histogram, total bins = 100 Warning: Frame 1 Coordinates out of bounds (-1) Warning: Frame 2 Coordinates out of bounds (-1) Warning: Frame 3 Coordinates out of bounds (-1) Warning: Frame 4 Coordinates out of bounds (-1) Warning: Frame 11 Coordinates out of bounds (-1) Warning: Frame 13 Coordinates out of bounds (-1) Warning: Frame 16 Coordinates out of bounds (-1) Warning: Frame 17 Coordinates out of bounds (-1) Warning: Frame 23 Coordinates out of bounds (-1) Warning: Frame 24 Coordinates out of bounds (-1) Warning: Frame 25 Coordinates out of bounds (-1) Warning: Frame 26 Coordinates out of bounds (-1) Warning: Frame 27 Coordinates out of bounds (-1) Warning: Frame 32 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 39 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 56 Coordinates out of bounds (-1) Warning: Frame 61 Coordinates out of bounds (-1) Warning: Frame 63 Coordinates out of bounds (-1) Warning: Frame 68 Coordinates out of bounds (-1) Warning: Frame 71 Coordinates out of bounds (-1) Warning: Frame 72 Coordinates out of bounds (-1) Warning: Frame 81 Coordinates out of bounds (-1) Warning: Frame 86 Coordinates out of bounds (-1) Warning: Frame 94 Coordinates out of bounds (-1) Warning: Frame 97 Coordinates out of bounds (-1) Warning: Frame 98 Coordinates out of bounds (-1) Warning: Frame 99 Coordinates out of bounds (-1) Warning: Frame 103 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 107 Coordinates out of bounds (-1) Warning: Frame 108 Coordinates out of bounds (-1) Warning: Frame 110 Coordinates out of bounds (-1) Warning: Frame 111 Coordinates out of bounds (-1) Warning: Frame 112 Coordinates out of bounds (-1) Warning: Frame 116 Coordinates out of bounds (-1) Warning: Frame 117 Coordinates out of bounds (-1) Warning: Frame 128 Coordinates out of bounds (-1) Warning: Frame 130 Coordinates out of bounds (-1) Warning: Frame 131 Coordinates out of bounds (-1) Warning: Frame 132 Coordinates out of bounds (-1) Warning: Frame 134 Coordinates out of bounds (-1) Warning: Frame 139 Coordinates out of bounds (-1) Warning: Frame 141 Coordinates out of bounds (-1) Warning: Frame 142 Coordinates out of bounds (-1) Warning: Frame 143 Coordinates out of bounds (-1) Warning: Frame 144 Coordinates out of bounds (-1) Warning: Frame 146 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 157 Coordinates out of bounds (-1) Warning: Frame 158 Coordinates out of bounds (-1) Warning: Frame 159 Coordinates out of bounds (-1) Warning: Frame 160 Coordinates out of bounds (-1) Warning: Frame 161 Coordinates out of bounds (-1) Warning: Frame 174 Coordinates out of bounds (-1) Warning: Frame 175 Coordinates out of bounds (-1) Warning: Frame 176 Coordinates out of bounds (-1) Warning: Frame 182 Coordinates out of bounds (-1) Warning: Frame 186 Coordinates out of bounds (-1) Warning: Frame 188 Coordinates out of bounds (-1) Warning: Frame 191 Coordinates out of bounds (-1) Warning: Frame 192 Coordinates out of bounds (-1) Warning: Frame 193 Coordinates out of bounds (-1) Warning: Frame 194 Coordinates out of bounds (-1) Warning: Frame 195 Coordinates out of bounds (-1) Warning: Frame 196 Coordinates out of bounds (-1) Warning: Frame 197 Coordinates out of bounds (-1) Warning: Frame 199 Coordinates out of bounds (-1) Warning: Frame 202 Coordinates out of bounds (-1) Warning: Frame 203 Coordinates out of bounds (-1) Warning: Frame 204 Coordinates out of bounds (-1) Warning: Frame 205 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 214 Coordinates out of bounds (-1) Warning: Frame 216 Coordinates out of bounds (-1) Warning: Frame 217 Coordinates out of bounds (-1) Warning: Frame 219 Coordinates out of bounds (-1) Warning: Frame 221 Coordinates out of bounds (-1) Warning: Frame 222 Coordinates out of bounds (-1) Warning: Frame 225 Coordinates out of bounds (-1) Warning: Frame 228 Coordinates out of bounds (-1) Warning: Frame 229 Coordinates out of bounds (-1) Warning: Frame 231 Coordinates out of bounds (-1) Warning: Frame 238 Coordinates out of bounds (-1) Warning: Frame 239 Coordinates out of bounds (-1) Warning: Frame 240 Coordinates out of bounds (-1) Warning: Frame 247 Coordinates out of bounds (-1) Warning: Frame 253 Coordinates out of bounds (-1) Warning: Frame 256 Coordinates out of bounds (-1) Warning: Frame 257 Coordinates out of bounds (-1) Warning: Frame 262 Coordinates out of bounds (-1) Warning: Frame 263 Coordinates out of bounds (-1) Warning: Frame 264 Coordinates out of bounds (-1) Warning: Frame 265 Coordinates out of bounds (-1) Warning: Frame 266 Coordinates out of bounds (-1) Warning: Frame 269 Coordinates out of bounds (-1) Warning: Frame 271 Coordinates out of bounds (-1) Warning: Frame 274 Coordinates out of bounds (-1) Warning: Frame 275 Coordinates out of bounds (-1) Warning: Frame 276 Coordinates out of bounds (-1) Warning: Frame 278 Coordinates out of bounds (-1) Warning: Frame 279 Coordinates out of bounds (-1) Warning: Frame 280 Coordinates out of bounds (-1) Warning: Frame 281 Coordinates out of bounds (-1) Warning: Frame 283 Coordinates out of bounds (-1) Warning: Frame 290 Coordinates out of bounds (-1) Warning: Frame 300 Coordinates out of bounds (-1) Warning: Frame 302 Coordinates out of bounds (-1) Warning: Frame 306 Coordinates out of bounds (-1) Warning: Frame 311 Coordinates out of bounds (-1) Warning: Frame 313 Coordinates out of bounds (-1) Warning: Frame 317 Coordinates out of bounds (-1) Warning: Frame 328 Coordinates out of bounds (-1) Warning: Frame 331 Coordinates out of bounds (-1) Warning: Frame 337 Coordinates out of bounds (-1) Warning: Frame 339 Coordinates out of bounds (-1) Warning: Frame 342 Coordinates out of bounds (-1) Warning: Frame 351 Coordinates out of bounds (-1) Warning: Frame 352 Coordinates out of bounds (-1) Warning: Frame 353 Coordinates out of bounds (-1) Warning: Frame 356 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 368 Coordinates out of bounds (-1) Warning: Frame 370 Coordinates out of bounds (-1) Warning: Frame 374 Coordinates out of bounds (-1) Warning: Frame 375 Coordinates out of bounds (-1) Warning: Frame 376 Coordinates out of bounds (-1) Warning: Frame 377 Coordinates out of bounds (-1) Warning: Frame 378 Coordinates out of bounds (-1) Warning: Frame 379 Coordinates out of bounds (-1) Warning: Frame 382 Coordinates out of bounds (-1) Warning: Frame 383 Coordinates out of bounds (-1) Warning: Frame 384 Coordinates out of bounds (-1) Warning: Frame 385 Coordinates out of bounds (-1) Warning: Frame 386 Coordinates out of bounds (-1) Warning: Frame 388 Coordinates out of bounds (-1) Warning: Frame 389 Coordinates out of bounds (-1) Warning: Frame 393 Coordinates out of bounds (-1) Warning: Frame 400 Coordinates out of bounds (-1) Warning: Frame 401 Coordinates out of bounds (-1) Warning: Frame 402 Coordinates out of bounds (-1) Warning: Frame 404 Coordinates out of bounds (-1) Warning: Frame 405 Coordinates out of bounds (-1) Warning: Frame 408 Coordinates out of bounds (-1) Warning: Frame 411 Coordinates out of bounds (-1) Warning: Frame 413 Coordinates out of bounds (-1) Warning: Frame 416 Coordinates out of bounds (-1) Warning: Frame 417 Coordinates out of bounds (-1) Warning: Frame 421 Coordinates out of bounds (-1) Warning: Frame 425 Coordinates out of bounds (-1) Warning: Frame 432 Coordinates out of bounds (-1) Warning: Frame 434 Coordinates out of bounds (-1) Warning: Frame 435 Coordinates out of bounds (-1) Warning: Frame 436 Coordinates out of bounds (-1) Warning: Frame 437 Coordinates out of bounds (-1) Warning: Frame 438 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 443 Coordinates out of bounds (-1) Warning: Frame 445 Coordinates out of bounds (-1) Warning: Frame 446 Coordinates out of bounds (-1) Warning: Frame 447 Coordinates out of bounds (-1) Warning: Frame 448 Coordinates out of bounds (-1) Warning: Frame 453 Coordinates out of bounds (-1) Warning: Frame 455 Coordinates out of bounds (-1) Warning: Frame 456 Coordinates out of bounds (-1) Warning: Frame 457 Coordinates out of bounds (-1) Warning: Frame 458 Coordinates out of bounds (-1) Warning: Frame 463 Coordinates out of bounds (-1) Warning: Frame 464 Coordinates out of bounds (-1) Warning: Frame 469 Coordinates out of bounds (-1) Warning: Frame 474 Coordinates out of bounds (-1) Warning: Frame 475 Coordinates out of bounds (-1) Warning: Frame 481 Coordinates out of bounds (-1) Warning: Frame 482 Coordinates out of bounds (-1) Warning: Frame 483 Coordinates out of bounds (-1) Warning: Frame 484 Coordinates out of bounds (-1) Warning: Frame 491 Coordinates out of bounds (-1) Warning: Frame 492 Coordinates out of bounds (-1) Warning: Frame 495 Coordinates out of bounds (-1) Warning: Frame 497 Coordinates out of bounds (-1) Warning: Frame 502 Coordinates out of bounds (-1) Warning: Frame 503 Coordinates out of bounds (-1) Warning: Frame 504 Coordinates out of bounds (-1) Warning: Frame 505 Coordinates out of bounds (-1) Warning: Frame 506 Coordinates out of bounds (-1) Warning: Frame 507 Coordinates out of bounds (-1) Warning: Frame 508 Coordinates out of bounds (-1) Warning: Frame 513 Coordinates out of bounds (-1) Warning: Frame 514 Coordinates out of bounds (-1) Warning: Frame 515 Coordinates out of bounds (-1) Warning: Frame 526 Coordinates out of bounds (-1) Warning: Frame 530 Coordinates out of bounds (-1) Warning: Frame 531 Coordinates out of bounds (-1) Warning: Frame 534 Coordinates out of bounds (-1) Warning: Frame 537 Coordinates out of bounds (-1) Warning: Frame 540 Coordinates out of bounds (-1) Warning: Frame 541 Coordinates out of bounds (-1) Warning: Frame 543 Coordinates out of bounds (-1) Warning: Frame 544 Coordinates out of bounds (-1) Warning: Frame 546 Coordinates out of bounds (-1) Warning: Frame 547 Coordinates out of bounds (-1) Warning: Frame 549 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 564 Coordinates out of bounds (-1) Warning: Frame 572 Coordinates out of bounds (-1) Warning: Frame 588 Coordinates out of bounds (-1) Warning: Frame 591 Coordinates out of bounds (-1) Warning: Frame 592 Coordinates out of bounds (-1) Warning: Frame 595 Coordinates out of bounds (-1) Warning: Frame 596 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 607 Coordinates out of bounds (-1) Warning: Frame 610 Coordinates out of bounds (-1) Warning: Frame 612 Coordinates out of bounds (-1) Warning: Frame 613 Coordinates out of bounds (-1) Warning: Frame 614 Coordinates out of bounds (-1) Warning: Frame 619 Coordinates out of bounds (-1) Warning: Frame 632 Coordinates out of bounds (-1) Warning: Frame 635 Coordinates out of bounds (-1) Warning: Frame 636 Coordinates out of bounds (-1) Warning: Frame 638 Coordinates out of bounds (-1) Warning: Frame 640 Coordinates out of bounds (-1) Warning: Frame 647 Coordinates out of bounds (-1) Warning: Frame 649 Coordinates out of bounds (-1) Warning: Frame 652 Coordinates out of bounds (-1) Warning: Frame 657 Coordinates out of bounds (-1) Warning: Frame 660 Coordinates out of bounds (-1) Warning: Frame 669 Coordinates out of bounds (-1) Warning: Frame 670 Coordinates out of bounds (-1) Warning: Frame 673 Coordinates out of bounds (-1) Warning: Frame 679 Coordinates out of bounds (-1) Warning: Frame 680 Coordinates out of bounds (-1) Warning: Frame 682 Coordinates out of bounds (-1) Warning: Frame 684 Coordinates out of bounds (-1) Warning: Frame 687 Coordinates out of bounds (-1) Warning: Frame 689 Coordinates out of bounds (-1) Warning: Frame 691 Coordinates out of bounds (-1) Warning: Frame 694 Coordinates out of bounds (-1) Warning: Frame 695 Coordinates out of bounds (-1) Warning: Frame 696 Coordinates out of bounds (-1) Warning: Frame 697 Coordinates out of bounds (-1) Warning: Frame 699 Coordinates out of bounds (-1) Warning: Frame 708 Coordinates out of bounds (-1) Warning: Frame 714 Coordinates out of bounds (-1) Warning: Frame 715 Coordinates out of bounds (-1) Warning: Frame 727 Coordinates out of bounds (-1) Warning: Frame 734 Coordinates out of bounds (-1) Warning: Frame 735 Coordinates out of bounds (-1) Warning: Frame 736 Coordinates out of bounds (-1) Warning: Frame 737 Coordinates out of bounds (-1) Warning: Frame 738 Coordinates out of bounds (-1) Warning: Frame 739 Coordinates out of bounds (-1) Warning: Frame 744 Coordinates out of bounds (-1) Warning: Frame 748 Coordinates out of bounds (-1) Warning: Frame 751 Coordinates out of bounds (-1) Warning: Frame 752 Coordinates 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Coordinates out of bounds (-1) Warning: Frame 1046 Coordinates out of bounds (-1) Warning: Frame 1047 Coordinates out of bounds (-1) Warning: Frame 1048 Coordinates out of bounds (-1) Warning: Frame 1051 Coordinates out of bounds (-1) Warning: Frame 1052 Coordinates out of bounds (-1) Warning: Frame 1054 Coordinates out of bounds (-1) Warning: Frame 1060 Coordinates out of bounds (-1) Warning: Frame 1063 Coordinates out of bounds (-1) Warning: Frame 1065 Coordinates out of bounds (-1) Warning: Frame 1066 Coordinates out of bounds (-1) Warning: Frame 1077 Coordinates out of bounds (-1) Warning: Frame 1078 Coordinates out of bounds (-1) Warning: Frame 1079 Coordinates out of bounds (-1) Warning: Frame 1080 Coordinates out of bounds (-1) Warning: Frame 1083 Coordinates out of bounds (-1) Warning: Frame 1085 Coordinates out of bounds (-1) Warning: Frame 1086 Coordinates out of bounds (-1) Warning: Frame 1087 Coordinates out of bounds (-1) Warning: Frame 1091 Coordinates out of bounds (-1) 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out of bounds (-1) Warning: Frame 1135 Coordinates out of bounds (-1) Warning: Frame 1136 Coordinates out of bounds (-1) Warning: Frame 1137 Coordinates out of bounds (-1) Warning: Frame 1138 Coordinates out of bounds (-1) Warning: Frame 1139 Coordinates out of bounds (-1) Warning: Frame 1141 Coordinates out of bounds (-1) Warning: Frame 1145 Coordinates out of bounds (-1) Warning: Frame 1149 Coordinates out of bounds (-1) Warning: Frame 1152 Coordinates out of bounds (-1) Warning: Frame 1153 Coordinates out of bounds (-1) Warning: Frame 1154 Coordinates out of bounds (-1) Warning: Frame 1172 Coordinates out of bounds (-1) Warning: Frame 1174 Coordinates out of bounds (-1) Warning: Frame 1178 Coordinates out of bounds (-1) Warning: Frame 1181 Coordinates out of bounds (-1) Warning: Frame 1183 Coordinates out of bounds (-1) Warning: Frame 1184 Coordinates out of bounds (-1) Warning: Frame 1187 Coordinates out of bounds (-1) Warning: Frame 1210 Coordinates out of bounds (-1) Warning: 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bounds (-1) Warning: Frame 1266 Coordinates out of bounds (-1) Warning: Frame 1267 Coordinates out of bounds (-1) Warning: Frame 1272 Coordinates out of bounds (-1) Warning: Frame 1273 Coordinates out of bounds (-1) Warning: Frame 1275 Coordinates out of bounds (-1) Warning: Frame 1278 Coordinates out of bounds (-1) Warning: Frame 1281 Coordinates out of bounds (-1) Warning: Frame 1282 Coordinates out of bounds (-1) Warning: Frame 1283 Coordinates out of bounds (-1) Warning: Frame 1284 Coordinates out of bounds (-1) Warning: Frame 1286 Coordinates out of bounds (-1) Warning: Frame 1287 Coordinates out of bounds (-1) Warning: Frame 1289 Coordinates out of bounds (-1) Warning: Frame 1291 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 1299 Coordinates out of bounds (-1) Warning: Frame 1302 Coordinates out of bounds (-1) Warning: Frame 1310 Coordinates out of bounds (-1) Warning: Frame 1315 Coordinates out of bounds (-1) Warning: Frame 1324 Coordinates out of bounds (-1) Warning: Frame 1328 Coordinates out of bounds (-1) Warning: Frame 1331 Coordinates out of bounds (-1) Warning: Frame 1339 Coordinates out of bounds (-1) Warning: Frame 1340 Coordinates out of bounds (-1) Warning: Frame 1341 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 1346 Coordinates out of bounds (-1) Warning: Frame 1349 Coordinates out of bounds (-1) Warning: Frame 1351 Coordinates out of bounds (-1) Warning: Frame 1352 Coordinates out of bounds (-1) Warning: Frame 1353 Coordinates out of bounds (-1) Warning: Frame 1354 Coordinates out of bounds (-1) Warning: Frame 1373 Coordinates out of bounds (-1) Warning: Frame 1383 Coordinates out of bounds (-1) Warning: Frame 1384 Coordinates out of bounds (-1) 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out of bounds (-1) Warning: Frame 1417 Coordinates out of bounds (-1) Warning: Frame 1424 Coordinates out of bounds (-1) Warning: Frame 1427 Coordinates out of bounds (-1) Warning: Frame 1428 Coordinates out of bounds (-1) Warning: Frame 1429 Coordinates out of bounds (-1) Warning: Frame 1431 Coordinates out of bounds (-1) Warning: Frame 1432 Coordinates out of bounds (-1) Warning: Frame 1444 Coordinates out of bounds (-1) Warning: Frame 1445 Coordinates out of bounds (-1) Warning: Frame 1454 Coordinates out of bounds (-1) Warning: Frame 1455 Coordinates out of bounds (-1) Warning: Frame 1457 Coordinates out of bounds (-1) Warning: Frame 1460 Coordinates out of bounds (-1) Warning: Frame 1462 Coordinates out of bounds (-1) Warning: Frame 1464 Coordinates out of bounds (-1) Warning: Frame 1468 Coordinates out of bounds (-1) Warning: Frame 1469 Coordinates out of bounds (-1) Warning: Frame 1470 Coordinates out of bounds (-1) Warning: Frame 1472 Coordinates out of bounds (-1) Warning: 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bounds (-1) Warning: Frame 1517 Coordinates out of bounds (-1) Warning: Frame 1518 Coordinates out of bounds (-1) Warning: Frame 1522 Coordinates out of bounds (-1) Warning: Frame 1523 Coordinates out of bounds (-1) Warning: Frame 1525 Coordinates out of bounds (-1) Warning: Frame 1526 Coordinates out of bounds (-1) Warning: Frame 1528 Coordinates out of bounds (-1) Warning: Frame 1529 Coordinates out of bounds (-1) Warning: Frame 1534 Coordinates out of bounds (-1) Warning: Frame 1538 Coordinates out of bounds (-1) Warning: Frame 1544 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 1555 Coordinates out of bounds (-1) Warning: Frame 1556 Coordinates out of bounds (-1) Warning: Frame 1557 Coordinates out of bounds (-1) Warning: Frame 1560 Coordinates out of bounds (-1) Warning: Frame 1561 Coordinates out of bounds (-1) Warning: Frame 1563 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 1575 Coordinates out of bounds (-1) Warning: Frame 1576 Coordinates out of bounds (-1) Warning: Frame 1587 Coordinates out of bounds (-1) Warning: Frame 1588 Coordinates out of bounds (-1) Warning: Frame 1589 Coordinates out of bounds (-1) Warning: Frame 1614 Coordinates out of bounds (-1) Warning: Frame 1618 Coordinates out of bounds (-1) Warning: Frame 1620 Coordinates out of bounds (-1) Warning: Frame 1623 Coordinates out of bounds (-1) Warning: Frame 1625 Coordinates out of bounds (-1) Warning: Frame 1633 Coordinates out of bounds (-1) Warning: Frame 1640 Coordinates out of bounds (-1) Warning: Frame 1646 Coordinates out of bounds (-1) 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out of bounds (-1) Warning: Frame 1718 Coordinates out of bounds (-1) Warning: Frame 1720 Coordinates out of bounds (-1) Warning: Frame 1721 Coordinates out of bounds (-1) Warning: Frame 1722 Coordinates out of bounds (-1) Warning: Frame 1723 Coordinates out of bounds (-1) Warning: Frame 1724 Coordinates out of bounds (-1) Warning: Frame 1725 Coordinates out of bounds (-1) Warning: Frame 1730 Coordinates out of bounds (-1) Warning: Frame 1739 Coordinates out of bounds (-1) Warning: Frame 1743 Coordinates out of bounds (-1) Warning: Frame 1745 Coordinates out of bounds (-1) Warning: Frame 1746 Coordinates out of bounds (-1) Warning: Frame 1747 Coordinates out of bounds (-1) Warning: Frame 1748 Coordinates out of bounds (-1) Warning: Frame 1749 Coordinates out of bounds (-1) Warning: Frame 1751 Coordinates out of bounds (-1) Warning: Frame 1752 Coordinates out of bounds (-1) Warning: Frame 1755 Coordinates out of bounds (-1) Warning: Frame 1759 Coordinates out of bounds (-1) Warning: 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bounds (-1) Warning: Frame 1819 Coordinates out of bounds (-1) Warning: Frame 1820 Coordinates out of bounds (-1) Warning: Frame 1824 Coordinates out of bounds (-1) Warning: Frame 1831 Coordinates out of bounds (-1) Warning: Frame 1835 Coordinates out of bounds (-1) Warning: Frame 1836 Coordinates out of bounds (-1) Warning: Frame 1840 Coordinates out of bounds (-1) Warning: Frame 1841 Coordinates out of bounds (-1) Warning: Frame 1844 Coordinates out of bounds (-1) Warning: Frame 1846 Coordinates out of bounds (-1) Warning: Frame 1848 Coordinates out of bounds (-1) Warning: Frame 1852 Coordinates out of bounds (-1) Warning: Frame 1853 Coordinates out of bounds (-1) Warning: Frame 1858 Coordinates out of bounds (-1) Warning: Frame 1859 Coordinates out of bounds (-1) Warning: Frame 1865 Coordinates out of bounds (-1) Warning: Frame 1866 Coordinates out of bounds (-1) Warning: Frame 1868 Coordinates out of bounds (-1) Warning: Frame 1869 Coordinates out of bounds (-1) Warning: Frame 1875 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bounds (-1) Warning: Frame 2076 Coordinates out of bounds (-1) Warning: Frame 2077 Coordinates out of bounds (-1) Warning: Frame 2078 Coordinates out of bounds (-1) Warning: Frame 2079 Coordinates out of bounds (-1) Warning: Frame 2080 Coordinates out of bounds (-1) Warning: Frame 2084 Coordinates out of bounds (-1) Warning: Frame 2085 Coordinates out of bounds (-1) Warning: Frame 2086 Coordinates out of bounds (-1) Warning: Frame 2089 Coordinates out of bounds (-1) Warning: Frame 2095 Coordinates out of bounds (-1) Warning: Frame 2096 Coordinates out of bounds (-1) Warning: Frame 2097 Coordinates out of bounds (-1) Warning: Frame 2106 Coordinates out of bounds (-1) Warning: Frame 2125 Coordinates out of bounds (-1) Warning: Frame 2126 Coordinates out of bounds (-1) Warning: Frame 2130 Coordinates out of bounds (-1) Warning: Frame 2131 Coordinates out of bounds (-1) Warning: Frame 2132 Coordinates out of bounds (-1) Warning: Frame 2133 Coordinates out of bounds (-1) Warning: Frame 2134 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Warning: Frame 3168 Coordinates out of bounds (-1) Warning: Frame 3170 Coordinates out of bounds (-1) Warning: Frame 3171 Coordinates out of bounds (-1) Warning: Frame 3172 Coordinates out of bounds (-1) Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 2008 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: 3175 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 3175 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: 3175 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 3175 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: 3175 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 3175 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: 3175 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 3175 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: 3175 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 3175 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: 3175 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 3175 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: 3175 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 3175 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: 3175 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 3175 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: 3175 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 3175 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: 3175 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 3175 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: 3175 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 3175 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: 3175 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 3175 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: 3175 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 3175 TIME: Analyses took 0.0010 seconds. DATASETS (36 total): rms_2_aform "rms_2_aform" (double, rms), size is 3175 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 3175 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 3175 COM "COM" (double, distance), size is 3175 g1 "g1" (double, torsion(gamma)), size is 3175 d1 "d1" (double, torsion(delta)), size is 3175 e1 "e1" (double, torsion(epsilon)), size is 3175 z1 "z1" (double, torsion(zeta)), size is 3175 c1 "c1" (double, torsion(chin)), size is 3175 a2 "a2" (double, torsion(alpha)), size is 3175 b2 "b2" (double, torsion(beta)), size is 3175 g2 "g2" (double, torsion(gamma)), size is 3175 d2 "d2" (double, torsion(delta)), size is 3175 c2 "c2" (double, torsion(chin)), size is 3175 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 ( 0.03%) TIME: Trajectory Process : 0.0043 s ( 8.67%) TIME: Action Post : 0.0000 s ( 0.00%) TIME: Analysis : 0.0010 s ( 2.01%) TIME: Data File Write : 0.0441 s ( 89.24%) TIME: Other : 0.0000 s ( 0.00%) TIME: Run Total 0.0494 s ---------- RUN END --------------------------------------------------- TIME: Total execution time: 0.0753 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.