----------------- ensemble averages for longer runs ---------- constant energy ---- step=1fs -- na->k A V E R A G E S O V E R 18809400 S T E P S NSTEP = 18809400 TIME(PS) = 18809.400 TEMP(K) = 214.570 PRESS = 0.000 Etotal = 35.11946 Kinetic = 27.50230 Potential = 7.61716 Bond = 9.89989 Angle = 13.92586 Dihed = 5.91186 1-4 VdW = 6.19791 1-4 Elec= 30.68534 Van d Waal = 0.77995 Elect. = -59.78366 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 R M S F L U C T U A T I O N S NSTEP = 18809400 TIME(PS) = 18809.400 TEMP(K) = 18.614 PRESS = 0.000 Etotal = 2.65188 Kinetic = 2.38588 Potential = 3.44628 Bond = 1.96059 Angle = 2.11676 Dihed = 1.79568 1-4 VdW = 1.09069 1-4 Elec= 0.80111 Van d Waal = 1.88123 Elect. = 4.65962 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 -- k->na A V E R A G E S O V E R 16408200 S T E P S NSTEP = 16408200 TIME(PS) = 16408.200 TEMP(K) = 215.742 PRESS = 0.0 Etotal = 35.40116 Kinetic = 27.65254 Potential = 7.74861 Bond = 9.91959 Angle = 13.83874 Dihed = 5.46402 1-4 VdW = 6.16016 1-4 Elec= 30.55342 Van d Waal = 0.46164 Elect. = -58.64896 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 R M S F L U C T U A T I O N S NSTEP = 16408200 TIME(PS) = 16408.200 TEMP(K) = 18.572 PRESS = 0.0 Etotal = 2.37755 Kinetic = 2.38049 Potential = 3.35324 Bond = 1.97476 Angle = 2.08679 Dihed = 1.08081 1-4 VdW = 1.06824 1-4 Elec= 0.64047 Van d Waal = 1.84394 Elect. = 2.46543 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 ---- step=.5fs -- na->k A V E R A G E S O V E R 21610800 S T E P S NSTEP = 21610800 TIME(PS) = 10805.400 TEMP(K) = 210.420 PRESS = 0.0 Etotal = 35.77388 Kinetic = 26.97033 Potential = 8.80356 Bond = 9.79806 Angle = 14.37903 Dihed = 7.06703 1-4 VdW = 6.33485 1-4 Elec= 31.18502 Van d Waal = 1.44162 Elect. = -61.40205 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 R M S F L U C T U A T I O N S NSTEP = 21610800 TIME(PS) = 10805.400 TEMP(K) = 19.070 PRESS = 0.0 Etotal = 3.00555 Kinetic = 2.44429 Potential = 3.70558 Bond = 1.96036 Angle = 2.16292 Dihed = 1.37798 1-4 VdW = 1.08723 1-4 Elec= 0.72117 Van d Waal = 1.80851 Elect. = 3.86757 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 -- k-> na A V E R A G E S O V E R 19809900 S T E P S NSTEP = 19809900 TIME(PS) = 9904.950 TEMP(K) = 210.819 PRESS = 0.0 Etotal = 35.39700 Kinetic = 27.02154 Potential = 8.37546 Bond = 9.83363 Angle = 14.40889 Dihed = 6.92681 1-4 VdW = 6.38076 1-4 Elec= 31.27068 Van d Waal = 1.31643 Elect. = -61.76173 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 R M S F L U C T U A T I O N S NSTEP = 19809900 TIME(PS) = 9904.950 TEMP(K) = 18.822 PRESS = 0.0 Etotal = 2.93428 Kinetic = 2.41251 Potential = 3.84352 Bond = 1.95510 Angle = 2.14965 Dihed = 1.27144 1-4 VdW = 1.08795 1-4 Elec= 0.71292 Van d Waal = 1.73700 Elect. = 4.12713 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 ---------- constant temp ---- step=1fs -- na->k A V E R A G E S O V E R 18409200 S T E P S NSTEP = 18409200 TIME(PS) = 18409.200 TEMP(K) = 300.104 PRESS = 0.0 Etotal = 39.54904 Kinetic = 29.52004 Potential = 10.02900 Bond = 5.80360 Angle = 18.39049 Dihed = 6.52731 1-4 VdW = 6.46793 1-4 Elec= 30.58491 Van d Waal = 0.91518 Elect. = -58.66043 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 R M S F L U C T U A T I O N S NSTEP = 18409200 TIME(PS) = 18409.200 TEMP(K) = 28.829 PRESS = 0.0 Etotal = 2.28342 Kinetic = 2.83577 Potential = 3.67635 Bond = 1.80773 Angle = 2.60981 Dihed = 1.48643 1-4 VdW = 1.24806 1-4 Elec= 0.75544 Van d Waal = 1.99074 Elect. = 3.10104 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 -- k->na A V E R A G E S O V E R 17808900 S T E P S NSTEP = 17808900 TIME(PS) = 17808.900 TEMP(K) = 300.108 PRESS = 0.0 Etotal = 39.54582 Kinetic = 29.52039 Potential = 10.02543 Bond = 5.83707 Angle = 18.57002 Dihed = 6.84325 1-4 VdW = 6.53217 1-4 Elec= 30.73596 Van d Waal = 1.00510 Elect. = -59.49814 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 R M S F L U C T U A T I O N S NSTEP = 17808900 TIME(PS) = 17808.900 TEMP(K) = 28.833 PRESS = 0.0 Etotal = 2.05552 Kinetic = 2.83618 Potential = 3.54006 Bond = 1.81953 Angle = 2.64159 Dihed = 1.72492 1-4 VdW = 1.26255 1-4 Elec= 0.83297 Van d Waal = 1.85080 Elect. = 3.74017 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 ---- step=2fs -- na->k A V E R A G E S O V E R 20210100 S T E P S NSTEP = 20210100 TIME(PS) = 40420.200 TEMP(K) = 300.528 PRESS = 0.0 Etotal = 39.60936 Kinetic = 29.56173 Potential = 10.04763 Bond = 5.92502 Angle = 18.84423 Dihed = 6.86448 1-4 VdW = 6.53167 1-4 Elec= 30.81203 Van d Waal = 1.11717 Elect. = -60.04697 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 R M S F L U C T U A T I O N S NSTEP = 20210100 TIME(PS) = 40420.200 TEMP(K) = 27.320 PRESS = 0.0 Etotal = 2.02711 Kinetic = 2.68740 Potential = 3.52480 Bond = 1.84314 Angle = 2.67974 Dihed = 1.80239 1-4 VdW = 1.25516 1-4 Elec= 0.88031 Van d Waal = 1.76660 Elect. = 4.16664 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 -- k->na A V E R A G E S O V E R 17208600 S T E P S NSTEP = 17208600 TIME(PS) = 34417.200 TEMP(K) = 300.528 PRESS = 0.0 Etotal = 39.48440 Kinetic = 29.56176 Potential = 9.92264 Bond = 5.86655 Angle = 18.62157 Dihed = 6.41757 1-4 VdW = 6.46633 1-4 Elec= 30.61544 Van d Waal = 0.79195 Elect. = -58.85677 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 R M S F L U C T U A T I O N S NSTEP = 17208600 TIME(PS) = 34417.200 TEMP(K) = 27.247 PRESS = 0.0 Etotal = 2.27691 Kinetic = 2.68019 Potential = 3.66749 Bond = 1.82729 Angle = 2.63808 Dihed = 1.47256 1-4 VdW = 1.22151 1-4 Elec= 0.73482 Van d Waal = 1.93020 Elect. = 3.00328 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 ---- step=2fs, ntt=-100 -- na->k A V E R A G E S O V E R 19809900 S T E P S NSTEP = 19809900 TIME(PS) = 39619.800 TEMP(K) = 293.244 PRESS = 0.0 Etotal = 38.37550 Kinetic = 28.84525 Potential = 9.53026 Bond = 5.71380 Angle = 18.31451 Dihed = 6.91976 1-4 VdW = 6.53915 1-4 Elec= 30.82801 Van d Waal = 0.99241 Elect. = -59.77738 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 R M S F L U C T U A T I O N S NSTEP = 19809900 TIME(PS) = 39619.800 TEMP(K) = 34.941 PRESS = 0.0 Etotal = 5.22450 Kinetic = 3.43700 Potential = 4.52113 Bond = 1.84076 Angle = 2.95719 Dihed = 1.79586 1-4 VdW = 1.25934 1-4 Elec= 0.85374 Van d Waal = 1.85122 Elect. = 4.13598 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 -- k->na A V E R A G E S O V E R 17608800 S T E P S NSTEP = 17608800 TIME(PS) = 35217.600 TEMP(K) = 293.207 PRESS = 0.0 Etotal = 37.97420 Kinetic = 28.84156 Potential = 9.13264 Bond = 5.68747 Angle = 18.18964 Dihed = 6.62760 1-4 VdW = 6.50588 1-4 Elec= 30.73740 Van d Waal = 0.86600 Elect. = -59.48136 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 R M S F L U C T U A T I O N S NSTEP = 17608800 TIME(PS) = 35217.600 TEMP(K) = 34.900 PRESS = 0.0 Etotal = 5.00135 Kinetic = 3.43293 Potential = 4.27568 Bond = 1.83064 Angle = 2.93324 Dihed = 1.69874 1-4 VdW = 1.25071 1-4 Elec= 0.83701 Van d Waal = 1.86365 Elect. = 3.88307 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 -- step=.5 fs, no shake, 1000 steps equil, center & temp rescaling before equil -- na->k A V E R A G E S O V E R 20904000 S T E P S NSTEP = 20904000 TIME(PS) = 10452.000 TEMP(K) = 294.542 PRESS = 0.0 Etotal = 52.81719 Kinetic = 35.99662 Potential = 16.82057 Bond = 12.85486 Angle = 18.33869 Dihed = 7.20529 1-4 VdW = 6.53838 1-4 Elec= 30.87341 Van d Waal = 1.26612 Elect. = -60.25618 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 R M S F L U C T U A T I O N S NSTEP = 20904000 TIME(PS) = 10452.000 TEMP(K) = 29.085 PRESS = 0.0 Etotal = 3.71440 Kinetic = 3.55455 Potential = 4.04813 Bond = 2.58507 Angle = 2.86892 Dihed = 1.90783 1-4 VdW = 1.28723 1-4 Elec= 0.89217 Van d Waal = 1.71725 Elect. = 4.19626 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 -- k->na A V E R A G E S O V E R 17085000 S T E P S NSTEP = 17085000 TIME(PS) = 8542.500 TEMP(K) = 294.453 PRESS = 0.0 Etotal = 52.16571 Kinetic = 35.98581 Potential = 16.17990 Bond = 12.72091 Angle = 17.95494 Dihed = 6.35970 1-4 VdW = 6.44765 1-4 Elec= 30.56375 Van d Waal = 0.65516 Elect. = -58.52220 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 R M S F L U C T U A T I O N S NSTEP = 17085000 TIME(PS) = 8542.500 TEMP(K) = 29.112 PRESS = 0.0 Etotal = 3.92868 Kinetic = 3.55781 Potential = 4.20468 Bond = 2.56169 Angle = 2.80955 Dihed = 1.43598 1-4 VdW = 1.24585 1-4 Elec= 0.72359 Van d Waal = 1.92879 Elect. = 2.86885 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 -- step=.5 fs, no shake, 1000 steps equil, center & temp rescaling before equil (same as above, but starting from 'folded', more flexible config) na->k A V E R A G E S O V E R 21105000 S T E P S NSTEP = 21105000 TIME(PS) = 10552.500 TEMP(K) = 294.672 PRESS = 0.00 Etotal = 52.72531 Kinetic = 36.01255 Potential = 16.71275 Bond = 12.84752 Angle = 18.33243 Dihed = 7.19784 1-4 VdW = 6.54202 1-4 Elec= 30.87236 Van d Waal = 1.25314 Elect. = -60.33255 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 R M S F L U C T U A T I O N S NSTEP = 21105000 TIME(PS) = 10552.500 TEMP(K) = 29.088 PRESS = 0.00 Etotal = 3.77378 Kinetic = 3.55485 Potential = 4.05394 Bond = 2.58673 Angle = 2.88665 Dihed = 2.02838 1-4 VdW = 1.28982 1-4 Elec= 0.93300 Van d Waal = 1.77023 Elect. = 4.56480 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 k->na A V E R A G E S O V E R 17085000 S T E P S NSTEP = 17085000 TIME(PS) = 8542.500 TEMP(K) = 295.245 PRESS = 0.00 Etotal = 52.40923 Kinetic = 36.08257 Potential = 16.32666 Bond = 12.79376 Angle = 18.02886 Dihed = 6.41705 1-4 VdW = 6.44684 1-4 Elec= 30.58047 Van d Waal = 0.75368 Elect. = -58.69400 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 R M S F L U C T U A T I O N S NSTEP = 17085000 TIME(PS) = 8542.500 TEMP(K) = 28.872 PRESS = 0.00 Etotal = 3.77888 Kinetic = 3.52848 Potential = 4.14216 Bond = 2.56642 Angle = 2.81011 Dihed = 1.49526 1-4 VdW = 1.24566 1-4 Elec= 0.75055 Van d Waal = 1.90374 Elect. = 3.07531 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 ---- SHAKE on H, 1fs, from 'folded' conformation -- na->k A V E R A G E S O V E R 19409700 S T E P S NSTEP = 19409700 TIME(PS) = 19409.700 TEMP(K) = 300.102 PRESS = 0.00 Etotal = 39.58745 Kinetic = 29.51980 Potential = 10.06765 Bond = 5.84434 Angle = 18.55312 Dihed = 6.81101 1-4 VdW = 6.51531 1-4 Elec= 30.71344 Van d Waal = 1.03374 Elect. = -59.40330 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 R M S F L U C T U A T I O N S NSTEP = 19409700 TIME(PS) = 19409.700 TEMP(K) = 28.827 PRESS = 0.00 Etotal = 2.07364 Kinetic = 2.83557 Potential = 3.55044 Bond = 1.81731 Angle = 2.63926 Dihed = 1.74711 1-4 VdW = 1.26602 1-4 Elec= 0.84221 Van d Waal = 1.89722 Elect. = 3.82525 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 -- k->na A V E R A G E S O V E R 17208600 S T E P S NSTEP = 17208600 TIME(PS) = 17208.600 TEMP(K) = 300.101 PRESS = 0.00 Etotal = 39.88737 Kinetic = 29.51971 Potential = 10.36766 Bond = 5.82679 Angle = 18.52418 Dihed = 6.81554 1-4 VdW = 6.53417 1-4 Elec= 30.69335 Van d Waal = 0.79362 Elect. = -58.82000 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 R M S F L U C T U A T I O N S NSTEP = 17208600 TIME(PS) = 17208.600 TEMP(K) = 28.863 PRESS = 0.00 Etotal = 2.98329 Kinetic = 2.83909 Potential = 4.15008 Bond = 1.81658 Angle = 2.64442 Dihed = 1.59625 1-4 VdW = 1.23819 1-4 Elec= 0.73090 Van d Waal = 2.00919 Elect. = 3.02283 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 ---- SHAKE on H, 2fs, from 'folded' conformation -- na->k A V E R A G E S O V E R 17808900 S T E P S NSTEP = 17808900 TIME(PS) = 35617.800 TEMP(K) = 300.452 PRESS = 0.00 Etotal = 39.37888 Kinetic = 29.55422 Potential = 9.82466 Bond = 5.84582 Angle = 18.51769 Dihed = 6.21185 1-4 VdW = 6.42536 1-4 Elec= 30.53294 Van d Waal = 0.77406 Elect. = -58.48306 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 R M S F L U C T U A T I O N S NSTEP = 17808900 TIME(PS) = 35617.800 TEMP(K) = 27.167 PRESS = 0.00 Etotal = 2.23543 Kinetic = 2.67231 Potential = 3.63648 Bond = 1.81721 Angle = 2.61015 Dihed = 1.29724 1-4 VdW = 1.22186 1-4 Elec= 0.70981 Van d Waal = 1.94411 Elect. = 2.82856 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 -- k->na A V E R A G E S O V E R 16808400 S T E P S NSTEP = 16808400 TIME(PS) = 33616.800 TEMP(K) = 300.452 PRESS = 0.00 Etotal = 39.26646 Kinetic = 29.55426 Potential = 9.71220 Bond = 5.84509 Angle = 18.52274 Dihed = 6.24661 1-4 VdW = 6.45794 1-4 Elec= 30.56117 Van d Waal = 0.65167 Elect. = -58.57302 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 R M S F L U C T U A T I O N S NSTEP = 16808400 TIME(PS) = 33616.800 TEMP(K) = 27.143 PRESS = 0.00 Etotal = 2.16857 Kinetic = 2.66993 Potential = 3.59392 Bond = 1.81348 Angle = 2.61192 Dihed = 1.32436 1-4 VdW = 1.21370 1-4 Elec= 0.71311 Van d Waal = 1.89770 Elect. = 2.83619 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000