CPPTRAJ: Trajectory Analysis. V15.00 OpenMP ___ ___ ___ ___ | \/ | \/ | \/ | _|_/\_|_/\_|_/\_|_ | Date/time: 11/18/15 11:40:04 | Available memory: 53099.3 MB INPUT: Reading Input from file pt-analysis1.in [parm ../../../tip3p/ff12sb/run1/build/noWAt.topo.hmr] Reading '../../../tip3p/ff12sb/run1/build/noWAt.topo.hmr' as Amber Topology [trajin ../ctraj.c0] Reading '../ctraj.c0' as Amber NetCDF [reference ../../../A-form.pdb [a-form]] Reading '../../../A-form.pdb' as PDB [rmsd rms_2_aform :1,2&!@H= ref [a-form] mass ] Reference mask: [:1,2&!@H*](41) RMSD: (:1,2&!@H*), reference is "A-form.pdb" (:1,2&!@H*), with fitting, mass-weighted. [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 :1@N1,C2,H2,N3,C4,C5,C6,N6,H61,H62,N7,C8,H8,N9 :2@N1,C2,H2,N3,C4,C5,C6,N6,H61,H62,N7,C8,H8,N9] DISTANCE: :1@N1,C2,H2,N3,C4,C5,C6,N6,H61,H62,N7,C8,H8,N9 to :2@N1,C2,H2,N3,C4,C5,C6,N6,H61,H62,N7,C8,H8,N9, 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@N9 :1@C4 type chi] DIHEDRAL: [:1@O4']-[:1@C1']-[:1@N9]-[:1@C4] 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: 0: 'noWAt.topo.hmr', 65 atoms, 2 res, box: Orthogonal, 1 mol, 410957 frames INPUT TRAJECTORIES: 0: 'ctraj.c0' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 410957 of 410957) Coordinate processing will occur on 410957 frames. REFERENCE FRAMES (1 total): 0: '../../../A-form.pdb', frame 1 Active reference frame for distance-based masks is 0 TIME: Run Initialization took 0.0007 seconds. 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*](41) 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 :1@N1,C2,H2,N3,C4,C5,C6,N6,H61,H62,N7,C8,H8,N9 :2@N1,C2,H2,N3,C4,C5,C6,N6,H61,H62,N7,C8,H8,N9] :1@N1,C2,H2,N3,C4,C5,C6,N6,H61,H62,N7,C8,H8,N9 (14 atoms) to :2@N1,C2,H2,N3,C4,C5,C6,N6,H61,H62,N7,C8,H8,N9 (14 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@N9 :1@C4 type chi] [:1@O4'](1) [:1@C1'](1) [:1@N9](1) [:1@C4](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.c0 (1-410957, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 410957 frames and processed 410957 frames. TIME: Trajectory processing: 1.5535 s TIME: Avg. throughput= 264528.7163 frames / second. ACTION OUTPUT: DATASETS: 15 data sets: [a-form]:1 "[a-form]:1" (reference), size is 1 '../../../A-form.pdb', refindex 0 (65 atoms) rms_2_aform "rms_2_aform" (double, rms), size is 410957 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 410957 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 410957 COM "COM" (double, distance), size is 410957 g1 "g1" (double, torsion(gamma)), size is 410957 d1 "d1" (double, torsion(delta)), size is 410957 e1 "e1" (double, torsion(epsilon)), size is 410957 z1 "z1" (double, torsion(zeta)), size is 410957 c1 "c1" (double, torsion(chi)), size is 410957 a2 "a2" (double, torsion(alpha)), size is 410957 b2 "b2" (double, torsion(beta)), size is 410957 g2 "g2" (double, torsion(gamma)), size is 410957 d2 "d2" (double, torsion(delta)), size is 410957 c2 "c2" (double, torsion(chi)), size is 410957 ---------- RUN END --------------------------------------------------- [avg rms_2_aform out avg-rmsd-all.dat] AVERAGE: Calculating average of 1 data sets. Writing results 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_a2-hist.dat name gamma_1 norm] Hist: dihed_a2-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 ------------------------------------------------- Warning: No actions/output trajectories specified. ANALYSIS: Performing 16 analyses: 0: [avg rms_2_aform out avg-rmsd-all.dat] 1: [hist rms_2_aform,0,5,0.1 out rmsd-hist.dat name RMSD norm] Dim rms_2_aform: 0.000000->5.000000, step 0.100000, 50 bins. Hist: 410957 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 410957.000000 2: [hist COM,0,10,0.1 out COM-hist.dat name CoM norm] Dim COM: 0.000000->10.000000, step 0.100000, 100 bins. Hist: 410957 data points in each dimension. Hist: Allocating histogram, total bins = 100 Warning: Frame 104 Coordinates out of bounds (-1) Warning: Frame 216 Coordinates out of bounds (-1) Warning: Frame 2757 Coordinates out of bounds (-1) Warning: Frame 9033 Coordinates out of bounds (-1) Warning: Frame 20491 Coordinates out of bounds (-1) Warning: Frame 21860 Coordinates out of bounds (-1) Warning: Frame 25159 Coordinates out of bounds (-1) Warning: Frame 26116 Coordinates out of bounds (-1) Warning: Frame 28707 Coordinates out of bounds (-1) Warning: Frame 28823 Coordinates out of bounds (-1) Warning: Frame 31661 Coordinates out of bounds (-1) Warning: Frame 39672 Coordinates out of bounds (-1) Warning: Frame 53224 Coordinates out of bounds (-1) Warning: Frame 53984 Coordinates out of bounds (-1) Warning: Frame 55921 Coordinates out of bounds (-1) Warning: Frame 56007 Coordinates out of bounds (-1) Warning: Frame 56018 Coordinates out of bounds (-1) Warning: Frame 62715 Coordinates out of bounds (-1) Warning: Frame 67581 Coordinates out of bounds (-1) Warning: Frame 73860 Coordinates out of bounds (-1) Warning: Frame 74688 Coordinates out of bounds (-1) Warning: Frame 80726 Coordinates out of bounds (-1) Warning: Frame 82888 Coordinates out of bounds (-1) Warning: Frame 97212 Coordinates out of bounds (-1) Warning: Frame 100181 Coordinates out of bounds (-1) Warning: Frame 105780 Coordinates out of bounds (-1) Warning: Frame 106435 Coordinates out of bounds (-1) Warning: Frame 110092 Coordinates out of bounds (-1) Warning: Frame 111814 Coordinates out of bounds (-1) Warning: Frame 113967 Coordinates out of bounds (-1) Warning: Frame 117457 Coordinates out of bounds (-1) Warning: Frame 119134 Coordinates out of bounds (-1) Warning: Frame 123862 Coordinates out of bounds (-1) Warning: Frame 124279 Coordinates out of bounds (-1) Warning: Frame 136535 Coordinates out of bounds (-1) Warning: Frame 137212 Coordinates out of bounds (-1) Warning: Frame 151567 Coordinates out of bounds (-1) Warning: Frame 152427 Coordinates out of bounds (-1) Warning: Frame 153647 Coordinates out of bounds (-1) Warning: Frame 154570 Coordinates out of bounds (-1) Warning: Frame 157047 Coordinates out of bounds (-1) Warning: Frame 161222 Coordinates out of bounds (-1) Warning: Frame 163124 Coordinates out of bounds (-1) Warning: Frame 163643 Coordinates out of bounds (-1) Warning: Frame 165893 Coordinates out of bounds (-1) Warning: Frame 165960 Coordinates out of bounds (-1) Warning: Frame 166149 Coordinates out of bounds (-1) Warning: Frame 167656 Coordinates out of bounds (-1) Warning: Frame 169279 Coordinates out of bounds (-1) Warning: Frame 170787 Coordinates out of bounds (-1) Warning: Frame 170797 Coordinates out of bounds (-1) Warning: Frame 171153 Coordinates out of bounds (-1) Warning: Frame 172237 Coordinates out of bounds (-1) Warning: Frame 173372 Coordinates out of bounds (-1) Warning: Frame 173680 Coordinates out of bounds (-1) Warning: Frame 174705 Coordinates out of bounds (-1) Warning: Frame 175184 Coordinates out of bounds (-1) Warning: Frame 175583 Coordinates out of bounds (-1) Warning: Frame 177256 Coordinates out of bounds (-1) Warning: Frame 178560 Coordinates out of bounds (-1) Warning: Frame 178678 Coordinates out of bounds (-1) Warning: Frame 179059 Coordinates out of bounds (-1) Warning: Frame 180151 Coordinates out of bounds (-1) Warning: Frame 181996 Coordinates out of bounds (-1) Warning: Frame 183325 Coordinates out of bounds (-1) Warning: Frame 184420 Coordinates out of bounds (-1) Warning: Frame 185273 Coordinates out of bounds (-1) Warning: Frame 187705 Coordinates out of bounds (-1) Warning: Frame 189519 Coordinates out of bounds (-1) Warning: Frame 191552 Coordinates out of bounds (-1) Warning: Frame 194462 Coordinates out of bounds (-1) Warning: Frame 195606 Coordinates out of bounds (-1) Warning: Frame 195718 Coordinates out of bounds (-1) Warning: Frame 196003 Coordinates out of bounds (-1) Warning: Frame 196274 Coordinates out of bounds (-1) Warning: Frame 197252 Coordinates out of bounds (-1) Warning: Frame 198213 Coordinates out of bounds (-1) Warning: Frame 200611 Coordinates out of bounds (-1) Warning: Frame 200994 Coordinates out of bounds (-1) Warning: Frame 201695 Coordinates out of bounds (-1) Warning: Frame 201943 Coordinates out of bounds (-1) Warning: Frame 203725 Coordinates out of bounds (-1) Warning: Frame 204244 Coordinates out of bounds (-1) Warning: Frame 204731 Coordinates out of bounds (-1) Warning: Frame 207513 Coordinates out of bounds (-1) Warning: Frame 207968 Coordinates out of bounds (-1) Warning: Frame 209641 Coordinates out of bounds (-1) Warning: Frame 210466 Coordinates out of bounds (-1) Warning: Frame 211564 Coordinates out of bounds (-1) Warning: Frame 212065 Coordinates out of bounds (-1) Warning: Frame 214352 Coordinates out of bounds (-1) Warning: Frame 216986 Coordinates out of bounds (-1) Warning: Frame 217986 Coordinates out of bounds (-1) Warning: Frame 220079 Coordinates out of bounds (-1) Warning: Frame 220117 Coordinates out of bounds (-1) Warning: Frame 220829 Coordinates out of bounds (-1) Warning: Frame 224391 Coordinates out of bounds (-1) Warning: Frame 225571 Coordinates out of bounds (-1) Warning: Frame 226554 Coordinates out of bounds (-1) Warning: Frame 228549 Coordinates out of bounds (-1) Warning: Frame 231497 Coordinates out of bounds (-1) Warning: Frame 233100 Coordinates out of bounds (-1) Warning: Frame 233705 Coordinates out of bounds (-1) Warning: Frame 233725 Coordinates out of bounds (-1) Warning: Frame 234951 Coordinates out of bounds (-1) Warning: Frame 234981 Coordinates out of bounds (-1) Warning: Frame 236804 Coordinates out of bounds (-1) Warning: Frame 236925 Coordinates out of bounds (-1) Warning: Frame 238273 Coordinates out of bounds (-1) Warning: Frame 241941 Coordinates out of bounds (-1) Warning: Frame 243259 Coordinates out of bounds (-1) Warning: Frame 244754 Coordinates out of bounds (-1) Warning: Frame 245033 Coordinates out of bounds (-1) Warning: Frame 248507 Coordinates out of bounds (-1) Warning: Frame 248712 Coordinates out of bounds (-1) Warning: Frame 249108 Coordinates out of bounds (-1) Warning: Frame 249893 Coordinates out of bounds (-1) Warning: Frame 254652 Coordinates out of bounds (-1) Warning: Frame 254924 Coordinates out of bounds (-1) Warning: Frame 257533 Coordinates out of bounds (-1) Warning: Frame 259462 Coordinates out of bounds (-1) Warning: Frame 264341 Coordinates out of bounds (-1) Warning: Frame 264858 Coordinates out of bounds (-1) Warning: Frame 271990 Coordinates out of bounds (-1) Warning: Frame 274695 Coordinates out of bounds (-1) Warning: Frame 279093 Coordinates out of bounds (-1) Warning: Frame 279196 Coordinates out of bounds (-1) Warning: Frame 289126 Coordinates out of bounds (-1) Warning: Frame 291757 Coordinates out of bounds (-1) Warning: Frame 299372 Coordinates out of bounds (-1) Warning: Frame 300852 Coordinates out of bounds (-1) Warning: Frame 325368 Coordinates out of bounds (-1) Warning: Frame 325748 Coordinates out of bounds (-1) Warning: Frame 349066 Coordinates out of bounds (-1) Warning: Frame 363021 Coordinates out of bounds (-1) Warning: Frame 363023 Coordinates out of bounds (-1) Warning: Frame 363611 Coordinates out of bounds (-1) Warning: Frame 370600 Coordinates out of bounds (-1) Warning: Frame 397162 Coordinates out of bounds (-1) Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 410818.000000 3: [hist dist_sugar_ox,0,10,0.1 out distO2O4-hist.dat norm] Dim dist_sugar_ox: 0.000000->10.000000, step 0.100000, 100 bins. Hist: 410957 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 410957.000000 4: [hist dist_N3-O5p,0,10,0.1 out distN3-O5p-hist.dat norm] Dim dist_N3-O5p: 0.000000->10.000000, step 0.100000, 100 bins. Hist: 410957 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 410957.000000 5: [hist rms_2_aform,0,5,0.1 dist_sugar_ox,0,10,0.1 out 2dhist_rms-dist.gnu norm] Dim rms_2_aform: 0.000000->5.000000, step 0.100000, 50 bins. Dim dist_sugar_ox: 0.000000->10.000000, step 0.100000, 100 bins. Hist: 410957 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 410957.000000 6: [hist g1,-180,180,1 out dihed_a2-hist.dat name gamma_1 norm] Dim g1: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 410957 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 410957.000000 7: [hist d1,-180,180,1 out dihed_d1-hist.dat name delta_1 norm] Dim d1: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 410957 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 410957.000000 8: [hist e1,-180,180,1 out dihed_e1-hist.dat name epsilon_1 norm] Dim e1: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 410957 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 410957.000000 9: [hist z1,-180,180,1 out dihed_z1-hist.dat name zeta_1 norm] Dim z1: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 410957 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 410957.000000 10: [hist c1,-180,180,1 out dihed_c1-hist.dat name chi_1 norm] Dim c1: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 410957 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 410957.000000 11: [hist a2,-180,180,1 out dihed_a2-hist.dat name alpha_2 norm] Dim a2: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 410957 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 410957.000000 12: [hist b2,-180,180,1 out dihed_b2-hist.dat name beta_2 norm] Dim b2: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 410957 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 410957.000000 13: [hist g2,-180,180,1 out dihed_g2-hist.dat name gamma_2 norm] Dim g2: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 410957 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 410957.000000 14: [hist d2,-180,180,1 out dihed_d2-hist.dat name delta_2 norm] Dim d2: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 410957 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 410957.000000 15: [hist c2,-180,180,1 out dihed_c2-hist.dat name chi_2 norm] Dim c2: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 410957 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 410957.000000 TIME: Analyses took 0.0598 seconds. DATASETS: 30 data sets: [a-form]:1 "[a-form]:1" (reference), size is 1 '../../../A-form.pdb', refindex 0 (65 atoms) rms_2_aform "rms_2_aform" (double, rms), size is 410957 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 410957 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 410957 COM "COM" (double, distance), size is 410957 g1 "g1" (double, torsion(gamma)), size is 410957 d1 "d1" (double, torsion(delta)), size is 410957 e1 "e1" (double, torsion(epsilon)), size is 410957 z1 "z1" (double, torsion(zeta)), size is 410957 c1 "c1" (double, torsion(chi)), size is 410957 a2 "a2" (double, torsion(alpha)), size is 410957 b2 "b2" (double, torsion(beta)), size is 410957 g2 "g2" (double, torsion(gamma)), size is 410957 d2 "d2" (double, torsion(delta)), size is 410957 c2 "c2" (double, torsion(chi)), size is 410957 RMSD "RMSD" (double), size is 50 CoM "CoM" (double), size is 100 Hist_00017 "Hist_00017" (double), size is 100 Hist_00018 "Hist_00018" (double), size is 100 Hist_00019 "Hist_00019" (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: rmsd-hist.dat (Standard Data File): RMSD COM-hist.dat (Standard Data File): CoM distO2O4-hist.dat (Standard Data File): Hist_00017 distN3-O5p-hist.dat (Standard Data File): Hist_00018 2dhist_rms-dist.gnu (Gnuplot File): Hist_00019 dihed_a2-hist.dat (Standard Data File): gamma_1 alpha_2 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_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 avg-rmsd-all.dat (DataSet Average) ---------- RUN END --------------------------------------------------- TIME: Total execution time: 1.9112 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.