CPPTRAJ: Trajectory Analysis. V16.00b ___ ___ ___ ___ | \/ | \/ | \/ | _|_/\_|_/\_|_/\_|_ | Date/time: 06/03/16 11:16:12 | Available memory: 2.175 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.c0] Reading '../ctraj.c0' 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 :1@N1,C6,H6,C5,H5,C4,O4,N3,H3,C2,O2 :2@N1,C6,H6,C5,H5,C4,O4,N3,H3,C2,O2] DISTANCE: :1@N1,C6,H6,C5,H5,C4,O4,N3,H3,C2,O2 to :2@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@N1 :2@C2 type chi] DIHEDRAL: [:2@O4']-[:2@C1']-[:2@N1]-[:2@C2] Output range is -180 to 180 degrees. [run] ---------- RUN BEGIN ------------------------------------------------- PARAMETER FILES (1 total): 0: noWAt.topo.hmr, 59 atoms, 2 res, box: Orthogonal, 1 mol INPUT TRAJECTORIES (1 total): 0: 'ctraj.c0' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 225909 of 225909) Coordinate processing will occur on 225909 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*](37) Reference mask: [:1,2&!@H*](37) 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,C6,H6,C5,H5,C4,O4,N3,H3,C2,O2 :2@N1,C6,H6,C5,H5,C4,O4,N3,H3,C2,O2] :1@N1,C6,H6,C5,H5,C4,O4,N3,H3,C2,O2 (11 atoms) to :2@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@N1 :2@C2 type chi] [:2@O4'](1) [:2@C1'](1) [:2@N1](1) [:2@C2](1) ----- ctraj.c0 (1-225909, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 225909 frames and processed 225909 frames. TIME: Avg. throughput= 154068.3261 frames / second. ACTION OUTPUT: DATASETS (14 total): rms_2_aform "rms_2_aform" (double, rms), size is 225909 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 225909 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 225909 COM "COM" (double, distance), size is 225909 g1 "g1" (double, torsion(gamma)), size is 225909 d1 "d1" (double, torsion(delta)), size is 225909 e1 "e1" (double, torsion(epsilon)), size is 225909 z1 "z1" (double, torsion(zeta)), size is 225909 c1 "c1" (double, torsion(chin)), size is 225909 a2 "a2" (double, torsion(alpha)), size is 225909 b2 "b2" (double, torsion(beta)), size is 225909 g2 "g2" (double, torsion(gamma)), size is 225909 d2 "d2" (double, torsion(delta)), size is 225909 c2 "c2" (double, torsion(chin)), size is 225909 RUN TIMING: TIME: Init : 0.0001 s ( 0.00%) TIME: Trajectory Process : 1.4663 s ( 99.99%) TIME: Action Post : 0.0000 s ( 0.00%) TIME: Analysis : 0.0000 s ( 0.00%) TIME: Data File Write : 0.0000 s ( 0.00%) TIME: Other : 0.0000 s ( 0.00%) TIME: Run Total 1.4664 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, 59 atoms, 2 res, box: Orthogonal, 1 mol INPUT TRAJECTORIES (1 total): 0: 'ctraj.c0' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 225909 of 225909) Coordinate processing will occur on 225909 frames. REFERENCE FRAMES (1 total): 0: [a-form]:1 Active reference frame for distance-based masks is '[a-form]:1' BEGIN TRAJECTORY PROCESSING: ----- ctraj.c0 (1-225909, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 225909 frames and processed 225909 frames. TIME: Avg. throughput= 1058230.8247 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: 225909 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 225909 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: 225909 data points in each dimension. Hist: Allocating histogram, total bins = 100 Warning: Frame 2697 Coordinates out of bounds (-1) Warning: Frame 2973 Coordinates out of bounds (-1) Warning: Frame 3360 Coordinates out of bounds (-1) Warning: Frame 4143 Coordinates out of bounds (-1) Warning: Frame 9365 Coordinates out of bounds (-1) Warning: Frame 16114 Coordinates out of bounds (-1) Warning: Frame 17989 Coordinates out of bounds (-1) Warning: Frame 26383 Coordinates out of bounds (-1) Warning: Frame 28826 Coordinates out of bounds (-1) Warning: Frame 31694 Coordinates out of bounds (-1) Warning: Frame 34571 Coordinates out of bounds (-1) Warning: Frame 36392 Coordinates out of bounds (-1) Warning: Frame 41625 Coordinates out of bounds (-1) Warning: Frame 49547 Coordinates out of bounds (-1) Warning: Frame 57670 Coordinates out of bounds (-1) Warning: Frame 57788 Coordinates out of bounds (-1) Warning: Frame 70396 Coordinates out of bounds (-1) Warning: Frame 73578 Coordinates out of bounds (-1) Warning: Frame 76529 Coordinates out of bounds (-1) Warning: Frame 83941 Coordinates out of bounds (-1) Warning: Frame 89845 Coordinates out of bounds (-1) Warning: Frame 91311 Coordinates out of bounds (-1) Warning: Frame 92922 Coordinates out of bounds (-1) Warning: Frame 94056 Coordinates out of bounds (-1) Warning: Frame 95739 Coordinates out of bounds (-1) Warning: Frame 96119 Coordinates out of bounds (-1) Warning: Frame 96762 Coordinates out of bounds (-1) Warning: Frame 97905 Coordinates out of bounds (-1) Warning: Frame 102461 Coordinates out of bounds (-1) Warning: Frame 102617 Coordinates out of bounds (-1) Warning: Frame 103124 Coordinates out of bounds (-1) Warning: Frame 106903 Coordinates out of bounds (-1) Warning: Frame 107021 Coordinates out of bounds (-1) Warning: Frame 107229 Coordinates out of bounds (-1) Warning: Frame 110293 Coordinates out of bounds (-1) Warning: Frame 111011 Coordinates out of bounds (-1) Warning: Frame 113081 Coordinates out of bounds (-1) Warning: Frame 113786 Coordinates out of bounds (-1) Warning: Frame 114255 Coordinates out of bounds (-1) Warning: Frame 114828 Coordinates out of bounds (-1) Warning: Frame 114833 Coordinates out of bounds (-1) Warning: Frame 116097 Coordinates out of bounds (-1) Warning: Frame 116113 Coordinates out of bounds (-1) Warning: Frame 116294 Coordinates out of bounds (-1) Warning: Frame 116602 Coordinates out of bounds (-1) Warning: Frame 116916 Coordinates out of bounds (-1) Warning: Frame 117150 Coordinates out of bounds (-1) Warning: Frame 117215 Coordinates out of bounds (-1) Warning: Frame 117473 Coordinates out of bounds (-1) Warning: Frame 118266 Coordinates out of bounds (-1) Warning: Frame 118450 Coordinates out of bounds (-1) Warning: Frame 118470 Coordinates out of bounds (-1) Warning: Frame 118507 Coordinates out of bounds (-1) Warning: Frame 118919 Coordinates out of bounds (-1) Warning: Frame 119175 Coordinates out of bounds (-1) Warning: Frame 120024 Coordinates out of bounds (-1) Warning: Frame 120026 Coordinates out of bounds (-1) Warning: Frame 120761 Coordinates out of bounds (-1) Warning: Frame 120810 Coordinates out of bounds (-1) Warning: Frame 120952 Coordinates out of bounds (-1) Warning: Frame 121226 Coordinates out of bounds (-1) Warning: Frame 121722 Coordinates out of bounds (-1) Warning: Frame 121803 Coordinates out of bounds (-1) Warning: Frame 121804 Coordinates out of bounds (-1) Warning: Frame 121840 Coordinates out of bounds (-1) Warning: Frame 121859 Coordinates out of bounds (-1) Warning: Frame 122040 Coordinates out of bounds (-1) Warning: Frame 122180 Coordinates out of bounds (-1) Warning: Frame 122197 Coordinates out of bounds (-1) Warning: Frame 122356 Coordinates out of bounds (-1) Warning: Frame 122691 Coordinates out of bounds (-1) Warning: Frame 122819 Coordinates out of bounds (-1) Warning: Frame 122895 Coordinates out of bounds (-1) Warning: Frame 123211 Coordinates out of bounds (-1) Warning: Frame 123212 Coordinates out of bounds (-1) Warning: Frame 123557 Coordinates out of bounds (-1) Warning: Frame 123659 Coordinates out of bounds (-1) Warning: Frame 123777 Coordinates out of bounds (-1) Warning: Frame 124021 Coordinates out of bounds (-1) Warning: Frame 124255 Coordinates out of bounds (-1) Warning: Frame 124532 Coordinates out of bounds (-1) Warning: Frame 124845 Coordinates out of bounds (-1) Warning: Frame 124942 Coordinates out of bounds (-1) Warning: Frame 125099 Coordinates out of bounds (-1) Warning: Frame 125521 Coordinates out of bounds (-1) Warning: Frame 125716 Coordinates out of bounds (-1) Warning: Frame 125789 Coordinates out of bounds (-1) Warning: Frame 125813 Coordinates out of bounds (-1) Warning: Frame 125840 Coordinates out of bounds (-1) Warning: Frame 125916 Coordinates out of bounds (-1) Warning: Frame 126313 Coordinates out of bounds (-1) Warning: Frame 126349 Coordinates out of bounds (-1) Warning: Frame 126699 Coordinates out of bounds (-1) Warning: Frame 127101 Coordinates out of bounds (-1) Warning: Frame 127209 Coordinates out of bounds (-1) Warning: Frame 127488 Coordinates out of bounds (-1) Warning: Frame 127618 Coordinates out of bounds (-1) Warning: Frame 127644 Coordinates out of bounds (-1) Warning: Frame 127932 Coordinates out of bounds (-1) Warning: Frame 127994 Coordinates out of bounds (-1) Warning: Frame 128105 Coordinates out of bounds (-1) Warning: Frame 128307 Coordinates out of bounds (-1) Warning: Frame 128659 Coordinates out of bounds (-1) Warning: Frame 128877 Coordinates out of bounds (-1) Warning: Frame 128905 Coordinates out of bounds (-1) Warning: Frame 129471 Coordinates out of bounds (-1) Warning: Frame 129654 Coordinates out of bounds (-1) Warning: Frame 129739 Coordinates out of bounds (-1) Warning: Frame 129845 Coordinates out of bounds (-1) Warning: Frame 129969 Coordinates out of bounds (-1) Warning: Frame 130070 Coordinates out of bounds (-1) Warning: Frame 130161 Coordinates out of bounds (-1) Warning: Frame 131342 Coordinates out of bounds (-1) Warning: Frame 131446 Coordinates out of bounds (-1) Warning: Frame 131720 Coordinates out of bounds (-1) Warning: Frame 131940 Coordinates out of bounds (-1) Warning: Frame 132078 Coordinates out of bounds (-1) Warning: Frame 132152 Coordinates out of bounds (-1) Warning: Frame 132431 Coordinates out of bounds (-1) Warning: Frame 132483 Coordinates out of bounds (-1) Warning: Frame 132555 Coordinates out of bounds (-1) Warning: Frame 132579 Coordinates out of bounds (-1) Warning: Frame 132881 Coordinates out of bounds (-1) Warning: Frame 133231 Coordinates out of bounds (-1) Warning: Frame 133269 Coordinates out of bounds (-1) Warning: Frame 133785 Coordinates out of bounds (-1) Warning: Frame 133981 Coordinates out of bounds (-1) Warning: Frame 133985 Coordinates out of bounds (-1) Warning: Frame 134042 Coordinates out of bounds (-1) Warning: Frame 134159 Coordinates out of bounds (-1) Warning: Frame 134224 Coordinates out of bounds (-1) Warning: Frame 134449 Coordinates out of bounds (-1) Warning: Frame 134501 Coordinates out of bounds (-1) Warning: Frame 134579 Coordinates out of bounds (-1) Warning: Frame 134819 Coordinates out of bounds (-1) Warning: Frame 134902 Coordinates out of bounds (-1) Warning: Frame 134935 Coordinates out of bounds (-1) Warning: Frame 134936 Coordinates out of bounds (-1) Warning: Frame 135286 Coordinates out of bounds (-1) Warning: Frame 135498 Coordinates out of bounds (-1) Warning: Frame 137627 Coordinates out of bounds (-1) Warning: Frame 137804 Coordinates out of bounds (-1) Warning: Frame 138671 Coordinates out of bounds (-1) Warning: Frame 138672 Coordinates out of bounds (-1) Warning: Frame 141117 Coordinates out of bounds (-1) Warning: Frame 143650 Coordinates out of bounds (-1) Warning: Frame 145506 Coordinates out of bounds (-1) Warning: Frame 148715 Coordinates out of bounds (-1) Warning: Frame 151443 Coordinates out of bounds (-1) Warning: Frame 152643 Coordinates out of bounds (-1) Warning: Frame 155755 Coordinates out of bounds (-1) Warning: Frame 159963 Coordinates out of bounds (-1) Warning: Frame 161022 Coordinates out of bounds (-1) Warning: Frame 161865 Coordinates out of bounds (-1) Warning: Frame 161867 Coordinates out of bounds (-1) Warning: Frame 164443 Coordinates out of bounds (-1) Warning: Frame 164480 Coordinates out of bounds (-1) Warning: Frame 165198 Coordinates out of bounds (-1) Warning: Frame 166345 Coordinates out of bounds (-1) Warning: Frame 169049 Coordinates out of bounds (-1) Warning: Frame 170272 Coordinates out of bounds (-1) Warning: Frame 172897 Coordinates out of bounds (-1) Warning: Frame 173848 Coordinates out of bounds (-1) Warning: Frame 175746 Coordinates out of bounds (-1) Warning: Frame 175918 Coordinates out of bounds (-1) Warning: Frame 177425 Coordinates out of bounds (-1) Warning: Frame 177823 Coordinates out of bounds (-1) Warning: Frame 181213 Coordinates out of bounds (-1) Warning: Frame 190320 Coordinates out of bounds (-1) Warning: Frame 194236 Coordinates out of bounds (-1) Warning: Frame 194676 Coordinates out of bounds (-1) Warning: Frame 195111 Coordinates out of bounds (-1) Warning: Frame 200056 Coordinates out of bounds (-1) Warning: Frame 203782 Coordinates out of bounds (-1) Warning: Frame 203784 Coordinates out of bounds (-1) Warning: Frame 208761 Coordinates out of bounds (-1) Warning: Frame 209604 Coordinates out of bounds (-1) Warning: Frame 215052 Coordinates out of bounds (-1) Warning: Frame 220816 Coordinates out of bounds (-1) Warning: Frame 220834 Coordinates out of bounds (-1) Warning: Frame 221381 Coordinates out of bounds (-1) Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 225728 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: 225909 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 225909 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: 225909 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 225909 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: 225909 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 225909 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: 225909 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 225909 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: 225909 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 225909 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: 225909 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 225909 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: 225909 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 225909 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: 225909 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 225909 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: 225909 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 225909 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: 225909 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 225909 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: 225909 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 225909 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: 225909 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 225909 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: 225909 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 225909 TIME: Analyses took 0.0401 seconds. DATASETS (36 total): rms_2_aform "rms_2_aform" (double, rms), size is 225909 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 225909 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 225909 COM "COM" (double, distance), size is 225909 g1 "g1" (double, torsion(gamma)), size is 225909 d1 "d1" (double, torsion(delta)), size is 225909 e1 "e1" (double, torsion(epsilon)), size is 225909 z1 "z1" (double, torsion(zeta)), size is 225909 c1 "c1" (double, torsion(chin)), size is 225909 a2 "a2" (double, torsion(alpha)), size is 225909 b2 "b2" (double, torsion(beta)), size is 225909 g2 "g2" (double, torsion(gamma)), size is 225909 d2 "d2" (double, torsion(delta)), size is 225909 c2 "c2" (double, torsion(chin)), size is 225909 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 : 0.0001 s ( 0.02%) TIME: Trajectory Process : 0.2135 s ( 63.86%) TIME: Action Post : 0.0000 s ( 0.00%) TIME: Analysis : 0.0401 s ( 12.00%) TIME: Data File Write : 0.0806 s ( 24.10%) TIME: Other : 0.0000 s ( 0.00%) TIME: Run Total 0.3343 s ---------- RUN END --------------------------------------------------- TIME: Total execution time: 1.8104 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.