CPPTRAJ: Trajectory Analysis. V14.25 ___ ___ ___ ___ | \/ | \/ | \/ | _|_/\_|_/\_|_/\_|_ Reading '/home/users/vijay/slot3/paper3-lyo-system-TRAJ-Only/onlyTraj-bcmLyo25perR/bcmLyo25perR.prmtop' as Amber Topology INPUT: Reading Input from file hb-cpptraj2.in [trajin /home/users/vijay/slot3/paper3-lyo-system-TRAJ-Only/onlyTraj-bcmLyo25perR/reImaged-bcmLyo25perR.nc 15001 15010] Reading '/home/users/vijay/slot3/paper3-lyo-system-TRAJ-Only/onlyTraj-bcmLyo25perR/reImaged-bcmLyo25perR.nc' as Amber NetCDF [hbond myHB out nhydBond.dat :1-128 angle 120 dist 3.5 series avgout avghydBond.dat nointramol solventacceptor :WAT&@O solventdonor :WAT solvout solvent_avg.dat bridgeout bridge.dat] HBOND: Searching for Hbond donors/acceptors in region specified by :1-128 Only looking for intermolecular hydrogen bonds. Will search for hbonds between solute and solvent donors in [:WAT] Will search for hbonds between solute and solvent acceptors in [:WAT&@O] Distance cutoff = 3.500, Angle Cutoff = 120.000 Dumping # Hbond v time results to nhydBond.dat Dumping Hbond avgs to avghydBond.dat Dumping solute-solvent hbond avgs to solvent_avg.dat Dumping solvent bridging info to bridge.dat Time series data for each hbond will be saved for analysis. ---------- RUN BEGIN ------------------------------------------------- PARAMETER FILES: 0: '/home/users/vijay/slot3/paper3-lyo-system-TRAJ-Only/onlyTraj-bcmLyo25perR/bcmLyo25perR.prmtop', 18108 atoms, 1684 res, box: Orthogonal, 1684 mol, 1556 solvent, 10 frames INPUT TRAJECTORIES: 0: 'reImaged-bcmLyo25perR.nc' is a NetCDF AMBER trajectory, Parm /home/users/vijay/slot3/paper3-lyo-system-TRAJ-Only/onlyTraj-bcmLyo25perR/bcmLyo25perR.prmtop (Orthogonal box) (reading 10 of 70200) Coordinate processing will occur on 10 frames. TIME: Run Initialization took 0.0000 seconds. BEGIN TRAJECTORY PROCESSING: ..................................................... ACTION SETUP FOR PARM '/home/users/vijay/slot3/paper3-lyo-system-TRAJ-Only/onlyTraj-bcmLyo25perR/bcmLyo25perR.prmtop' (1 actions): 0: [hbond myHB out nhydBond.dat :1-128 angle 120 dist 3.5 series avgout avghydBond.dat nointramol solventacceptor :WAT&@O solventdonor :WAT solvout solvent_avg.dat bridgeout bridge.dat] Set up 1408 acceptors: Set up 896 donors: Set up 1556 solvent acceptors Set up 3112 solvent donors Imaging off. ----- reImaged-bcmLyo25perR.nc (15001-15010, 1) ----- 0% 11% 22% 33% 44% 56% 67% 78% 89% 100% Complete. Read 10 frames and processed 10 frames. TIME: Trajectory processing: 0.9445 s TIME: Avg. throughput= 10.5875 frames / second. ACTION OUTPUT: DATASETS: 1887 data sets: myHB[UU] "myHB[UU]" (integer), size is 10 myHB[UV] "myHB[UV]" (integer), size is 10 myHB[Bridge] "myHB[Bridge]" (integer), size is 10 myHB[ID] "myHB[ID]" (string), size is 10 myHB[solutehb]:565 "BMR_52@O25-BMR_1@O22-H22" (integer), size is 10 myHB[solutehb]:4830 "BMR_56@O23-BMR_1@O26-H26" (integer), size is 10 myHB[solutehb]:11619 "BMR_33@O26-BMR_2@O23-H23" (integer), size is 10 myHB[solutehb]:11620 "BMR_33@O25-BMR_2@O23-H23" (integer), size is 10 myHB[solutehb]:13329 "BMR_60@O16-BMR_2@O24-H24" (integer), size is 10 myHB[solutehb]:19720 "BMR_1@O16-BMR_3@O22-H22" (integer), size is 10 myHB[solutehb]:25949 "BMR_56@O22-BMR_3@O12-H12" (integer), size is 10 myHB[solutehb]:26755 "BMR_1@O26-BMR_3@O13-H13" (integer), size is 10 myHB[solutehb]:29658 "BMR_9@O24-BMR_4@O22-H22" (integer), size is 10 myHB[solutehb]:31066 "BMR_9@O24-BMR_4@O23-H23" (integer), size is 10 myHB[solutehb]:38717 "BMR_64@O16-BMR_4@O16-H16" (integer), size is 10 myHB[solutehb]:38718 "BMR_64@O15-BMR_4@O16-H16" (integer), size is 10 myHB[solutehb]:42727 "BMR_45@O26-BMR_5@O24-H24" (integer), size is 10 myHB[solutehb]:44103 "BMR_42@O25-BMR_5@O26-H26" (integer), size is 10 myHB[solutehb]:52429 "BMR_31@O26-BMR_6@O24-H24" (integer), size is 10 myHB[solutehb]:55077 "BMR_16@O22-BMR_6@O12-H12" (integer), size is 10 myHB[solutehb]:56485 "BMR_16@O22-BMR_6@O13-H13" (integer), size is 10 myHB[solutehb]:60810 "BMR_25@O24-BMR_7@O23-H23" (integer), size is 10 myHB[solutehb]:65060 "BMR_27@O12-BMR_7@O12-H12" (integer), size is 10 myHB[solutehb]:66448 "BMR_25@O16-BMR_7@O13-H13" (integer), size is 10 myHB[solutehb]:67812 "BMR_21@O16-BMR_7@O16-H16" (integer), size is 10 myHB[solutehb]:73906 "BMR_63@O16-BMR_8@O26-H26" (integer), size is 10 myHB[solutehb]:75126 "BMR_46@O13-BMR_8@O12-H12" (integer), size is 10 myHB[solutehb]:76720 "BMR_63@O12-BMR_8@O13-H13" (integer), size is 10 myHB[solutehb]:78040 "BMR_55@O12-BMR_8@O16-H16" (integer), size is 10 myHB[solutehb]:79549 "BMR_64@O16-BMR_9@O22-H22" (integer), size is 10 myHB[solutehb]:80291 "BMR_4@O24-BMR_9@O23-H23" (integer), size is 10 myHB[solutehb]:82137 "BMR_44@O22-BMR_9@O24-H24" (integer), size is 10 myHB[solutehb]:83565 "BMR_45@O15-BMR_9@O26-H26" (integer), size is 10 myHB[solutehb]:85058 "BMR_53@O12-BMR_9@O12-H12" (integer), size is 10 myHB[solutehb]:89019 "BMR_29@O13-BMR_10@O22-H22" (integer), size is 10 myHB[solutehb]:90423 "BMR_29@O26-BMR_10@O23-H23" (integer), size is 10 myHB[solutehb]:93217 "BMR_27@O26-BMR_10@O26-H26" (integer), size is 10 myHB[solutehb]:94663 "BMR_30@O16-BMR_10@O12-H12" (integer), size is 10 myHB[solutehb]:96071 "BMR_30@O16-BMR_10@O13-H13" (integer), size is 10 myHB[solutehb]:99036 "BMR_44@O26-BMR_11@O22-H22" (integer), size is 10 myHB[solutehb]:103276 "BMR_45@O16-BMR_11@O26-H26" (integer), size is 10 myHB[solutehb]:104385 "BMR_18@O12-BMR_11@O12-H12" (integer), size is 10 myHB[solutehb]:107061 "BMR_5@O15-BMR_11@O16-H16" (integer), size is 10 myHB[solutehb]:110330 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myHB[solutehb]:159467 "BMR_34@O22-BMR_17@O23-H23" (integer), size is 10 myHB[solutehb]:184827 "BMR_35@O14-BMR_19@O13-H13" (integer), size is 10 myHB[solutehb]:187671 "BMR_38@O22-BMR_20@O22-H22" (integer), size is 10 myHB[solutehb]:192122 "BMR_58@O13-BMR_20@O26-H26" (integer), size is 10 myHB[solutehb]:193309 "BMR_38@O12-BMR_20@O12-H12" (integer), size is 10 myHB[solutehb]:197384 "BMR_25@O22-BMR_21@O22-H22" (integer), size is 10 myHB[solutehb]:201418 "BMR_7@O16-BMR_21@O26-H26" (integer), size is 10 myHB[solutehb]:203022 "BMR_25@O12-BMR_21@O12-H12" (integer), size is 10 myHB[solutehb]:207254 "BMR_26@O26-BMR_22@O22-H22" (integer), size is 10 myHB[solutehb]:213165 "BMR_51@O13-BMR_22@O12-H12" (integer), size is 10 myHB[solutehb]:214566 "BMR_51@O22-BMR_22@O13-H13" (integer), size is 10 myHB[solutehb]:225342 "BMR_6@O13-BMR_23@O16-H16" (integer), size is 10 myHB[solutehb]:227272 "BMR_54@O23-BMR_24@O22-H22" (integer), size is 10 myHB[solutehb]:232975 "BMR_60@O12-BMR_24@O12-H12" (integer), size is 10 myHB[solutehb]:233742 "BMR_2@O26-BMR_24@O13-H13" (integer), size is 10 myHB[solutehb]:238173 "BMR_21@O23-BMR_25@O23-H23" (integer), size is 10 myHB[solutehb]:243647 "BMR_6@O16-BMR_25@O13-H13" (integer), size is 10 myHB[solutehb]:246611 "BMR_20@O24-BMR_26@O22-H22" (integer), size is 10 myHB[solutehb]:260906 "BMR_39@O16-BMR_27@O26-H26" (integer), size is 10 myHB[solutehb]:264806 "BMR_10@O26-BMR_27@O16-H16" (integer), size is 10 myHB[solutehb]:265147 "BMR_41@O26-BMR_27@O16-H16" (integer), size is 10 myHB[solutehb]:286487 "BMR_61@O26-BMR_30@O22-H22" (integer), size is 10 myHB[solutehb]:287840 "BMR_56@O26-BMR_30@O23-H23" (integer), size is 10 myHB[solutehb]:290147 "BMR_10@O22-BMR_30@O26-H26" (integer), size is 10 myHB[solutehb]:291904 "BMR_41@O16-BMR_30@O12-H12" (integer), size is 10 myHB[solutehb]:302844 "BMR_12@O26-BMR_31@O13-H13" (integer), size is 10 myHB[solutehb]:304703 "BMR_53@O26-BMR_31@O16-H16" (integer), size is 10 myHB[solutehb]:304704 "BMR_53@O25-BMR_31@O16-H16" (integer), 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(integer), size is 10 myHB[solutehb]:366290 "BMR_20@O23-BMR_38@O23-H23" (integer), size is 10 myHB[solutehb]:369199 "BMR_28@O12-BMR_38@O26-H26" (integer), size is 10 myHB[solutehb]:372268 "BMR_51@O12-BMR_38@O13-H13" (integer), size is 10 myHB[solutehb]:375166 "BMR_59@O22-BMR_39@O22-H22" (integer), size is 10 myHB[solutehb]:379012 "BMR_24@O13-BMR_39@O26-H26" (integer), size is 10 myHB[solutehb]:380804 "BMR_59@O12-BMR_39@O12-H12" (integer), size is 10 myHB[solutehb]:384897 "BMR_47@O13-BMR_40@O22-H22" (integer), size is 10 myHB[solutehb]:386302 "BMR_47@O25-BMR_40@O23-H23" (integer), size is 10 myHB[solutehb]:394310 "BMR_7@O25-BMR_41@O22-H22" (integer), size is 10 myHB[solutehb]:398566 "BMR_10@O26-BMR_41@O26-H26" (integer), size is 10 myHB[solutehb]:398567 "BMR_10@O25-BMR_41@O26-H26" (integer), size is 10 myHB[solutehb]:399946 "BMR_7@O16-BMR_41@O12-H12" (integer), size is 10 myHB[solutehb]:399947 "BMR_7@O15-BMR_41@O12-H12" (integer), size is 10 myHB[solutehb]:408706 "BMR_36@O23-BMR_42@O26-H26" (integer), size is 10 myHB[solutehb]:408707 "BMR_36@O24-BMR_42@O26-H26" (integer), size is 10 myHB[solutehb]:409846 "BMR_11@O16-BMR_42@O12-H12" (integer), size is 10 myHB[solutehb]:422699 "BMR_28@O24-BMR_43@O16-H16" (integer), size is 10 myHB[solutehb]:428143 "BMR_11@O23-BMR_44@O26-H26" (integer), size is 10 myHB[solutehb]:429536 "BMR_9@O16-BMR_44@O12-H12" (integer), size is 10 myHB[solutehb]:434241 "BMR_53@O14-BMR_45@O22-H22" (integer), size is 10 myHB[solutehb]:435644 "BMR_53@O22-BMR_45@O23-H23" (integer), size is 10 myHB[solutehb]:439346 "BMR_5@O12-BMR_45@O12-H12" (integer), size is 10 myHB[solutehb]:445128 "BMR_19@O24-BMR_46@O23-H23" (integer), size is 10 myHB[solutehb]:459707 "BMR_64@O12-BMR_47@O12-H12" (integer), size is 10 myHB[solutehb]:460537 "BMR_12@O22-BMR_47@O13-H13" (integer), size is 10 myHB[solutehb]:464907 "BMR_25@O26-BMR_48@O23-H23" (integer), size is 10 myHB[solutehb]:466315 "BMR_25@O26-BMR_48@O24-H24" (integer), size is 10 myHB[solutehb]:480649 "BMR_48@O25-BMR_49@O13-H13" (integer), size is 10 myHB[solutehb]:493031 "BMR_22@O22-BMR_51@O22-H22" (integer), size is 10 myHB[solutehb]:494486 "BMR_26@O26-BMR_51@O23-H23" (integer), size is 10 myHB[solutehb]:500123 "BMR_26@O16-BMR_51@O13-H13" (integer), size is 10 myHB[solutehb]:500124 "BMR_26@O15-BMR_51@O13-H13" (integer), size is 10 myHB[solutehb]:504286 "BMR_21@O24-BMR_52@O23-H23" (integer), size is 10 myHB[solutehb]:505870 "BMR_37@O24-BMR_52@O24-H24" (integer), size is 10 myHB[solutehb]:508894 "BMR_56@O23-BMR_52@O12-H12" (integer), size is 10 myHB[solutehb]:517132 "BMR_37@O22-BMR_53@O26-H26" (integer), size is 10 myHB[solutehb]:517137 "BMR_37@O14-BMR_53@O26-H26" (integer), size is 10 myHB[solutehb]:518634 "BMR_45@O12-BMR_53@O12-H12" (integer), size is 10 myHB[solutehb]:525437 "BMR_24@O22-BMR_54@O24-H24" (integer), size is 10 myHB[solutehb]:528107 "BMR_10@O16-BMR_54@O12-H12" (integer), size is 10 myHB[solutehb]:529509 "BMR_10@O24-BMR_54@O13-H13" (integer), size is 10 myHB[solutehb]:531075 "BMR_24@O12-BMR_54@O16-H16" (integer), size is 10 myHB[solutehb]:534316 "BMR_63@O24-BMR_55@O23-H23" (integer), size is 10 myHB[solutehb]:547744 "BMR_3@O11-BMR_56@O12-H12" (integer), size is 10 myHB[solutehb]:551073 "BMR_50@O12-BMR_56@O16-H16" (integer), size is 10 myHB[solutehb]:555315 "BMR_52@O24-BMR_57@O24-H24" (integer), size is 10 myHB[solutehb]:556740 "BMR_53@O16-BMR_57@O26-H26" (integer), size is 10 myHB[solutehb]:569198 "BMR_34@O26-BMR_58@O13-H13" (integer), size is 10 myHB[solutehb]:570655 "BMR_38@O16-BMR_58@O16-H16" (integer), size is 10 myHB[solutehb]:573475 "BMR_39@O23-BMR_59@O23-H23" (integer), size is 10 myHB[solutehb]:576408 "BMR_49@O16-BMR_59@O26-H26" (integer), size is 10 myHB[solutehb]:579208 "BMR_48@O26-BMR_59@O13-H13" (integer), size is 10 myHB[solutehb]:580749 "BMR_60@O25-BMR_59@O16-H16" (integer), size is 10 myHB[solutehb]:586369 "BMR_59@O26-BMR_60@O26-H26" (integer), size is 10 myHB[solutehb]:587558 "BMR_39@O25-BMR_60@O12-H12" (integer), size is 10 myHB[solutehb]:589190 "BMR_59@O16-BMR_60@O13-H13" (integer), size is 10 myHB[solutehb]:590091 "BMR_13@O13-BMR_60@O16-H16" (integer), size is 10 myHB[solutehb]:594495 "BMR_30@O22-BMR_61@O24-H24" (integer), size is 10 myHB[solutehb]:595910 "BMR_30@O13-BMR_61@O26-H26" (integer), size is 10 myHB[solutehb]:598846 "BMR_41@O12-BMR_61@O13-H13" (integer), size is 10 myHB[solutehb]:611153 "BMR_8@O25-BMR_63@O22-H22" (integer), size is 10 myHB[solutehb]:620114 "BMR_55@O22-BMR_63@O16-H16" (integer), size is 10 myHB[solutehb]:622465 "BMR_12@O16-BMR_64@O23-H23" (integer), size is 10 myHB[solutehb]:629411 "BMR_4@O24-BMR_64@O16-H16" (integer), size is 10 myHB[solutehb]:631990 "BMR_110@O13-BMR_65@O22-H22" (integer), size is 10 myHB[solutehb]:638990 "BMR_107@O22-BMR_65@O13-H13" (integer), size is 10 myHB[solutehb]:657432 "BMR_119@O12-BMR_67@O12-H12" (integer), size is 10 myHB[solutehb]:669879 "BMR_99@O23-BMR_68@O16-H16" (integer), size is 10 myHB[solutehb]:672553 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