CPPTRAJ: Trajectory Analysis. V16.00b ___ ___ ___ ___ | \/ | \/ | \/ | _|_/\_|_/\_|_/\_|_ | Date/time: 05/31/16 15:21:59 | Available memory: 3.014 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.c2] Reading '../ctraj.c2' 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.c2' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 18784 of 18784) Coordinate processing will occur on 18784 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.c2 (1-18784, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 18784 frames and processed 18784 frames. TIME: Avg. throughput= 208389.2655 frames / second. ACTION OUTPUT: DATASETS (14 total): rms_2_aform "rms_2_aform" (double, rms), size is 18784 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 18784 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 18784 COM "COM" (double, distance), size is 18784 g1 "g1" (double, torsion(gamma)), size is 18784 d1 "d1" (double, torsion(delta)), size is 18784 e1 "e1" (double, torsion(epsilon)), size is 18784 z1 "z1" (double, torsion(zeta)), size is 18784 c1 "c1" (double, torsion(chin)), size is 18784 a2 "a2" (double, torsion(alpha)), size is 18784 b2 "b2" (double, torsion(beta)), size is 18784 g2 "g2" (double, torsion(gamma)), size is 18784 d2 "d2" (double, torsion(delta)), size is 18784 c2 "c2" (double, torsion(chin)), size is 18784 RUN TIMING: TIME: Init : 0.0000 s ( 0.03%) TIME: Trajectory Process : 0.0901 s ( 99.92%) TIME: Action Post : 0.0000 s ( 0.01%) TIME: Analysis : 0.0000 s ( 0.00%) TIME: Data File Write : 0.0000 s ( 0.02%) TIME: Other : 0.0000 s ( 0.00%) TIME: Run Total 0.0902 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.c2' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 18784 of 18784) Coordinate processing will occur on 18784 frames. REFERENCE FRAMES (1 total): 0: [a-form]:1 Active reference frame for distance-based masks is '[a-form]:1' BEGIN TRAJECTORY PROCESSING: ----- ctraj.c2 (1-18784, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 18784 frames and processed 18784 frames. TIME: Avg. throughput= 958318.4531 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: 18784 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 18784 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: 18784 data points in each dimension. Hist: Allocating histogram, total bins = 100 Warning: Frame 24 Coordinates out of bounds (-1) Warning: Frame 108 Coordinates out of bounds (-1) Warning: Frame 524 Coordinates out of bounds (-1) Warning: Frame 922 Coordinates out of bounds (-1) Warning: Frame 1115 Coordinates out of bounds (-1) Warning: Frame 1181 Coordinates out of bounds (-1) Warning: Frame 1182 Coordinates out of bounds (-1) Warning: Frame 1215 Coordinates out of bounds (-1) Warning: Frame 1492 Coordinates out of bounds (-1) Warning: Frame 1631 Coordinates out of bounds (-1) Warning: Frame 1650 Coordinates out of bounds (-1) Warning: Frame 1819 Coordinates out of bounds (-1) Warning: Frame 1879 Coordinates out of bounds (-1) Warning: Frame 1986 Coordinates out of bounds (-1) Warning: Frame 2017 Coordinates out of bounds (-1) Warning: Frame 2081 Coordinates out of bounds (-1) Warning: Frame 2418 Coordinates out of bounds (-1) Warning: Frame 2436 Coordinates out of bounds (-1) Warning: Frame 2510 Coordinates out of bounds (-1) Warning: Frame 2647 Coordinates out of bounds (-1) Warning: Frame 2700 Coordinates out of bounds (-1) Warning: Frame 2702 Coordinates out of bounds (-1) Warning: Frame 2819 Coordinates out of bounds (-1) Warning: Frame 2878 Coordinates out of bounds (-1) Warning: Frame 2881 Coordinates out of bounds (-1) Warning: Frame 3012 Coordinates out of bounds (-1) Warning: Frame 3013 Coordinates out of bounds (-1) Warning: Frame 3043 Coordinates out of bounds (-1) Warning: Frame 3044 Coordinates out of bounds (-1) Warning: Frame 3081 Coordinates out of bounds (-1) Warning: Frame 3350 Coordinates out of bounds (-1) Warning: Frame 3351 Coordinates out of bounds (-1) Warning: Frame 3424 Coordinates out of bounds (-1) Warning: Frame 3601 Coordinates out of bounds (-1) Warning: Frame 3602 Coordinates out of bounds (-1) Warning: Frame 3646 Coordinates out of bounds (-1) Warning: Frame 3788 Coordinates out of bounds (-1) Warning: Frame 3952 Coordinates out of bounds (-1) Warning: Frame 3960 Coordinates out of bounds (-1) Warning: Frame 4396 Coordinates out of bounds (-1) Warning: Frame 4638 Coordinates out of bounds (-1) Warning: Frame 4647 Coordinates out of bounds (-1) Warning: Frame 4666 Coordinates out of bounds (-1) Warning: Frame 4672 Coordinates out of bounds (-1) Warning: Frame 4730 Coordinates out of bounds (-1) Warning: Frame 4796 Coordinates out of bounds (-1) Warning: Frame 4800 Coordinates out of bounds (-1) Warning: Frame 5055 Coordinates out of bounds (-1) Warning: Frame 5056 Coordinates out of bounds (-1) Warning: Frame 5057 Coordinates out of bounds (-1) Warning: Frame 5288 Coordinates out of bounds (-1) Warning: Frame 5325 Coordinates out of bounds (-1) Warning: Frame 5425 Coordinates out of bounds (-1) Warning: Frame 5510 Coordinates out of bounds (-1) Warning: Frame 5702 Coordinates out of bounds (-1) Warning: Frame 5703 Coordinates out of bounds (-1) Warning: Frame 5873 Coordinates out of bounds (-1) Warning: Frame 5927 Coordinates out of bounds (-1) Warning: Frame 6188 Coordinates out of bounds (-1) Warning: Frame 6189 Coordinates out of bounds (-1) Warning: Frame 6238 Coordinates out of bounds (-1) Warning: Frame 6348 Coordinates out of bounds (-1) Warning: Frame 6377 Coordinates out of bounds (-1) Warning: Frame 6388 Coordinates out of bounds (-1) Warning: Frame 6740 Coordinates out of bounds (-1) Warning: Frame 6741 Coordinates out of bounds (-1) Warning: Frame 6774 Coordinates out of bounds (-1) Warning: Frame 6879 Coordinates out of bounds (-1) Warning: Frame 6881 Coordinates out of bounds (-1) Warning: Frame 7013 Coordinates out of bounds (-1) Warning: Frame 7138 Coordinates out of bounds (-1) Warning: Frame 7599 Coordinates out of bounds (-1) Warning: Frame 8099 Coordinates out of bounds (-1) Warning: Frame 8100 Coordinates out of bounds (-1) Warning: Frame 8233 Coordinates out of bounds (-1) Warning: Frame 8579 Coordinates out of bounds (-1) Warning: Frame 8591 Coordinates out of bounds (-1) Warning: Frame 8708 Coordinates out of bounds (-1) Warning: Frame 8780 Coordinates out of bounds (-1) Warning: Frame 8845 Coordinates out of bounds (-1) Warning: Frame 8901 Coordinates out of bounds (-1) Warning: Frame 8978 Coordinates out of bounds (-1) Warning: Frame 9487 Coordinates out of bounds (-1) Warning: Frame 9676 Coordinates out of bounds (-1) Warning: Frame 9770 Coordinates out of bounds (-1) Warning: Frame 9865 Coordinates out of bounds (-1) Warning: Frame 9918 Coordinates out of bounds (-1) Warning: Frame 9969 Coordinates out of bounds (-1) Warning: Frame 10003 Coordinates out of bounds (-1) Warning: Frame 10007 Coordinates out of bounds (-1) Warning: Frame 10025 Coordinates out of bounds (-1) Warning: Frame 10303 Coordinates out of bounds (-1) Warning: Frame 10538 Coordinates out of bounds (-1) Warning: Frame 10601 Coordinates out of bounds (-1) Warning: Frame 10603 Coordinates out of bounds (-1) Warning: Frame 10682 Coordinates out of bounds (-1) Warning: Frame 10692 Coordinates out of bounds (-1) Warning: Frame 10693 Coordinates out of bounds (-1) Warning: Frame 10814 Coordinates out of bounds (-1) Warning: Frame 11010 Coordinates out of bounds (-1) Warning: Frame 11014 Coordinates out of bounds (-1) Warning: Frame 11015 Coordinates out of bounds (-1) Warning: Frame 11106 Coordinates out of bounds (-1) Warning: Frame 11142 Coordinates out of bounds (-1) Warning: Frame 11401 Coordinates out of bounds (-1) Warning: Frame 11408 Coordinates out of bounds (-1) Warning: Frame 11859 Coordinates out of bounds (-1) Warning: Frame 11881 Coordinates out of bounds (-1) Warning: Frame 12029 Coordinates out of bounds (-1) Warning: Frame 12030 Coordinates out of bounds (-1) Warning: Frame 12063 Coordinates out of bounds (-1) Warning: Frame 12171 Coordinates out of bounds (-1) Warning: Frame 12254 Coordinates out of bounds (-1) Warning: Frame 12270 Coordinates out of bounds (-1) Warning: Frame 12382 Coordinates out of bounds (-1) Warning: Frame 12602 Coordinates out of bounds (-1) Warning: Frame 12603 Coordinates out of bounds (-1) Warning: Frame 12945 Coordinates out of bounds (-1) Warning: Frame 12946 Coordinates out of bounds (-1) Warning: Frame 13109 Coordinates out of bounds (-1) Warning: Frame 13114 Coordinates out of bounds (-1) Warning: Frame 13115 Coordinates out of bounds (-1) Warning: Frame 13230 Coordinates out of bounds (-1) Warning: Frame 13349 Coordinates out of bounds (-1) Warning: Frame 13357 Coordinates out of bounds (-1) Warning: Frame 13359 Coordinates out of bounds (-1) Warning: Frame 13360 Coordinates out of bounds (-1) Warning: Frame 13479 Coordinates out of bounds (-1) Warning: Frame 13526 Coordinates out of bounds (-1) Warning: Frame 13602 Coordinates out of bounds (-1) Warning: Frame 13715 Coordinates out of bounds (-1) Warning: Frame 13716 Coordinates out of bounds (-1) Warning: Frame 13718 Coordinates out of bounds (-1) Warning: Frame 13743 Coordinates out of bounds (-1) Warning: Frame 14934 Coordinates out of bounds (-1) Warning: Frame 14944 Coordinates out of bounds (-1) Warning: Frame 14957 Coordinates out of bounds (-1) Warning: Frame 15101 Coordinates out of bounds (-1) Warning: Frame 15194 Coordinates out of bounds (-1) Warning: Frame 15256 Coordinates out of bounds (-1) Warning: Frame 15275 Coordinates out of bounds (-1) Warning: Frame 15398 Coordinates out of bounds (-1) Warning: Frame 15721 Coordinates out of bounds (-1) Warning: Frame 15725 Coordinates out of bounds (-1) Warning: Frame 15846 Coordinates out of bounds (-1) Warning: Frame 15848 Coordinates out of bounds (-1) Warning: Frame 15850 Coordinates out of bounds (-1) Warning: Frame 15852 Coordinates out of bounds (-1) Warning: Frame 15977 Coordinates out of bounds (-1) Warning: Frame 16047 Coordinates out of bounds (-1) Warning: Frame 16262 Coordinates out of bounds (-1) Warning: Frame 16362 Coordinates out of bounds (-1) Warning: Frame 16398 Coordinates out of bounds (-1) Warning: Frame 16504 Coordinates out of bounds (-1) Warning: Frame 16707 Coordinates out of bounds (-1) Warning: Frame 17041 Coordinates out of bounds (-1) Warning: Frame 17444 Coordinates out of bounds (-1) Warning: Frame 17623 Coordinates out of bounds (-1) Warning: Frame 17625 Coordinates out of bounds (-1) Warning: Frame 18094 Coordinates out of bounds (-1) Warning: Frame 18201 Coordinates out of bounds (-1) Warning: Frame 18390 Coordinates out of bounds (-1) Warning: Frame 18394 Coordinates out of bounds (-1) Warning: Frame 18618 Coordinates out of bounds (-1) Warning: Frame 18620 Coordinates out of bounds (-1) Warning: Frame 18636 Coordinates out of bounds (-1) Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 18618 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: 18784 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 18784 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: 18784 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 18784 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: 18784 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 18784 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: 18784 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 18784 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: 18784 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 18784 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: 18784 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 18784 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: 18784 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 18784 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: 18784 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 18784 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: 18784 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 18784 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: 18784 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 18784 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: 18784 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 18784 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: 18784 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 18784 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: 18784 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 18784 TIME: Analyses took 0.0035 seconds. DATASETS (36 total): rms_2_aform "rms_2_aform" (double, rms), size is 18784 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 18784 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 18784 COM "COM" (double, distance), size is 18784 g1 "g1" (double, torsion(gamma)), size is 18784 d1 "d1" (double, torsion(delta)), size is 18784 e1 "e1" (double, torsion(epsilon)), size is 18784 z1 "z1" (double, torsion(zeta)), size is 18784 c1 "c1" (double, torsion(chin)), size is 18784 a2 "a2" (double, torsion(alpha)), size is 18784 b2 "b2" (double, torsion(beta)), size is 18784 g2 "g2" (double, torsion(gamma)), size is 18784 d2 "d2" (double, torsion(delta)), size is 18784 c2 "c2" (double, torsion(chin)), size is 18784 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 ( 0.07%) TIME: Trajectory Process : 0.0196 s ( 45.43%) TIME: Action Post : 0.0000 s ( 0.00%) TIME: Analysis : 0.0035 s ( 8.12%) TIME: Data File Write : 0.0200 s ( 46.35%) TIME: Other : 0.0000 s ( 0.00%) TIME: Run Total 0.0432 s ---------- RUN END --------------------------------------------------- TIME: Total execution time: 0.1428 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.