Supplementary Material (ESI) for PCCP This journal is © The Owner Societies 2001 Contents: AMBER input files for the monomers eicosane, perfluoro- --------- eicosane and semifluorinated eicosane 1. ES_prep.in (eicosane) 0 0 2 H20 H20.res H20 XYZ 0 CHANGE NOMIT DU ALL 0.0 1 DUMM DU M -1. 0. 0. 2 DUMM DU M -1.000 -1. 0. 3 DUMM DU M -1.000 -1. -1. 4 C1 CT M 13.454 -2.835 -73.147 5 H2 H1 E 13.522 -2.445 -71.825 6 H3 H2 E 14.498 -3.693 -73.426 7 H4 H3 E 13.542 -1.722 -73.958 8 C5 CT M 12.117 -3.554 -73.403 9 H6 H1 E 12.029 -4.665 -72.590 10 H7 H2 E 12.049 -3.942 -74.725 11 C8 CT M 10.951 -2.597 -73.090 12 H9 H1 E 11.038 -1.484 -73.902 13 H10 H2 E 11.017 -2.207 -71.769 14 C11 CT M 9.615 -3.316 -73.348 15 H12 H1 E 9.526 -4.428 -72.535 16 H13 H2 E 9.548 -3.705 -74.670 17 C14 CT M 8.450 -2.359 -73.035 18 H15 H1 E 8.536 -1.247 -73.847 19 H16 H2 E 8.516 -1.969 -71.713 20 C17 CT M 7.114 -3.077 -73.291 21 H18 H1 E 7.024 -4.189 -72.479 22 H19 H2 E 7.046 -3.468 -74.613 23 C20 CT M 5.949 -2.122 -72.979 24 H21 H1 E 6.035 -1.010 -73.792 25 H22 H2 E 6.014 -1.733 -71.658 26 C23 CT M 4.613 -2.839 -73.236 27 H24 H1 E 4.523 -3.952 -72.424 28 H25 H2 E 4.543 -3.230 -74.558 29 C26 CT M 3.447 -1.885 -72.924 30 H27 H1 E 3.534 -0.772 -73.736 31 H28 H2 E 3.513 -1.493 -71.601 32 C29 CT M 2.111 -2.602 -73.179 33 H30 H1 E 2.043 -2.992 -74.502 34 H31 H2 E 2.021 -3.715 -72.367 35 C32 CT M 0.863 -1.572 -72.797 36 H33 H1 E 0.935 -1.203 -71.469 37 H34 H2 E 0.955 -0.449 -73.592 38 C35 CT M -0.479 -2.279 -73.062 39 H36 H1 E -0.573 -3.403 -72.266 40 H37 H2 E -0.553 -2.649 -74.389 41 C38 CT M -1.639 -1.320 -72.732 42 H39 H1 E -1.547 -0.197 -73.527 43 H40 H2 E -1.569 -0.951 -71.405 44 C41 CT M -2.980 -2.028 -72.998 45 H42 H1 E -3.073 -3.152 -72.202 46 H43 H2 E -3.051 -2.396 -74.326 47 C44 CT M -4.138 -1.070 -72.668 48 H45 H1 E -4.047 0.054 -73.463 49 H46 H2 E -4.067 -0.700 -71.340 50 C47 CT M -5.479 -1.777 -72.932 51 H48 H1 E -5.573 -2.900 -72.136 52 H49 H2 E -5.552 -2.146 -74.259 53 C50 CT M -6.639 -0.819 -72.603 54 H51 H1 E -6.546 0.305 -73.398 55 H52 H2 E -6.568 -0.451 -71.276 56 C53 CT M -7.979 -1.525 -72.868 57 H54 H1 E -8.073 -2.650 -72.073 58 H55 H2 E -8.053 -1.895 -74.196 59 C56 CT M -9.138 -0.569 -72.539 60 H57 H1 E -9.047 0.557 -73.334 61 H58 H2 E -9.068 -0.198 -71.210 62 C59 CT M -10.479 -1.273 -72.802 63 H60 H1 E -11.520 -0.416 -72.508 64 H61 H2 E -10.552 -1.644 -74.130 65 H62 H3 E -10.574 -2.398 -72.007 CHARGE -0.21 0.07 0.07 0.07 -0.1 0.05 0.05 -0.1 0.05 0.05 -0.1 0.05 0.05 -0.1 0.05 0.05 -0.1 0.05 0.05 -0.1 0.05 0.05 -0.1 0.05 0.05 -0.1 0.05 0.05 -0.1 0.05 0.05 -0.1 0.05 0.05 -0.1 0.05 0.05 -0.1 0.05 0.05 -0.1 0.05 0.05 -0.1 0.05 0.05 -0.1 0.05 0.05 -0.1 0.05 0.05 -0.1 0.05 0.05 -0.1 0.05 0.05 -0.21 0.07 0.07 0.07 DONE STOP 2. PFES_prep.in (perfluoroeicoane) 0 0 2 F20 F20.res F20 XYZ 0 CHANGE NOMIT DU ALL 0.0 1 DUMM DU M -1. 0. 0. 2 DUMM DU M -1.000 -1. 0. 3 DUMM DU M -1.000 -1. -1. 4 C1 CT M 13.454 -2.835 -73.147 5 F2 F E 13.522 -2.445 -71.825 6 F3 F E 14.498 -3.693 -73.426 7 F4 F E 13.542 -1.722 -73.958 8 C5 CT M 12.117 -3.554 -73.403 9 F6 F E 12.029 -4.665 -72.590 10 F7 F E 12.049 -3.942 -74.725 11 C8 CT M 10.951 -2.597 -73.090 12 F9 F E 11.038 -1.484 -73.902 13 F10 F E 11.017 -2.207 -71.769 14 C11 CT M 9.615 -3.316 -73.348 15 F12 F E 9.526 -4.428 -72.535 16 F13 F E 9.548 -3.705 -74.670 17 C14 CT M 8.450 -2.359 -73.035 18 F15 F E 8.536 -1.247 -73.847 19 F16 F E 8.516 -1.969 -71.713 20 C17 CT M 7.114 -3.077 -73.291 21 F18 F E 7.024 -4.189 -72.479 22 F19 F E 7.046 -3.468 -74.613 23 C20 CT M 5.949 -2.122 -72.979 24 F21 F E 6.035 -1.010 -73.792 25 F22 F E 6.014 -1.733 -71.658 26 C23 CT M 4.613 -2.839 -73.236 27 F24 F E 4.523 -3.952 -72.424 28 F25 F E 4.543 -3.230 -74.558 29 C26 CT M 3.447 -1.885 -72.924 30 F27 F E 3.534 -0.772 -73.736 31 F28 F E 3.513 -1.493 -71.601 32 C29 CT M 2.111 -2.602 -73.179 33 F30 F E 2.043 -2.992 -74.502 34 F31 F E 2.021 -3.715 -72.367 35 C32 CT M 0.863 -1.572 -72.797 36 F33 F E 0.935 -1.203 -71.469 37 F34 F E 0.955 -0.449 -73.592 38 C35 CT M -0.479 -2.279 -73.062 39 F36 F E -0.573 -3.403 -72.266 40 F37 F E -0.553 -2.649 -74.389 41 C38 CT M -1.639 -1.320 -72.732 42 F39 F E -1.547 -0.197 -73.527 43 F40 F E -1.569 -0.951 -71.405 44 C41 CT M -2.980 -2.028 -72.998 45 F42 F E -3.073 -3.152 -72.202 46 F43 F E -3.051 -2.396 -74.326 47 C44 CT M -4.138 -1.070 -72.668 48 F45 F E -4.047 0.054 -73.463 49 F46 F E -4.067 -0.700 -71.340 50 C47 CT M -5.479 -1.777 -72.932 51 F48 F E -5.573 -2.900 -72.136 52 F49 F E -5.552 -2.146 -74.259 53 C50 CT M -6.639 -0.819 -72.603 54 F51 F E -6.546 0.305 -73.398 55 F52 F E -6.568 -0.451 -71.276 56 C53 CT M -7.979 -1.525 -72.868 57 F54 F E -8.073 -2.650 -72.073 58 F55 F E -8.053 -1.895 -74.196 59 C56 CT M -9.138 -0.569 -72.539 60 F57 F E -9.047 0.557 -73.334 61 F58 F E -9.068 -0.198 -71.210 62 C59 CT M -10.479 -1.273 -72.802 63 F60 F E -11.520 -0.416 -72.508 64 F61 F E -10.552 -1.644 -74.130 65 F62 F E -10.574 -2.398 -72.007 CHARGE 0.39 -0.13 -0.13 -0.13 0.2 -0.1 -0.1 0.2 -0.1 -0.1 0.2 -0.1 -0.1 0.2 -0.1 -0.1 0.2 -0.1 -0.1 0.2 -0.1 -0.1 0.2 -0.1 -0.1 0.2 -0.1 -0.1 0.2 -0.1 -0.1 0.2 -0.1 -0.1 0.2 -0.1 -0.1 0.2 -0.1 -0.1 0.2 -0.1 -0.1 0.2 -0.1 -0.1 0.2 -0.1 -0.1 0.2 -0.1 -0.1 0.2 -0.1 -0.1 0.2 -0.1 -0.1 0.39 -0.13 -0.13 -0.13 DONE STOP 3. SFES_prep.in (semi-fluorinated eicosane) 0 0 2 HF_ HF_.res HF_ XYZ 0 CHANGE NOMIT DU ALL 0.0 1 DUMM DU M -1. 0. 0. 2 DUMM DU M -1.000 -1. 0. 3 DUMM DU M -1.000 -1. -1. 4 C1 CT M 13.454 -2.835 -73.147 5 F2 F E 13.522 -2.445 -71.825 6 F3 F E 14.498 -3.693 -73.426 7 F4 F E 13.542 -1.722 -73.958 8 C5 CT M 12.117 -3.554 -73.403 9 F6 F E 12.029 -4.665 -72.590 10 F7 F E 12.049 -3.942 -74.725 11 C8 CT M 10.951 -2.597 -73.090 12 F9 F E 11.038 -1.484 -73.902 13 F10 F E 11.017 -2.207 -71.769 14 C11 CT M 9.615 -3.316 -73.348 15 F12 F E 9.526 -4.428 -72.535 16 F13 F E 9.548 -3.705 -74.670 17 C14 CT M 8.450 -2.359 -73.035 18 F15 F E 8.536 -1.247 -73.847 19 F16 F E 8.516 -1.969 -71.713 20 C17 CT M 7.114 -3.077 -73.291 21 F18 F E 7.024 -4.189 -72.479 22 F19 F E 7.046 -3.468 -74.613 23 C20 CT M 5.949 -2.122 -72.979 24 F21 F E 6.035 -1.010 -73.792 25 F22 F E 6.014 -1.733 -71.658 26 C23 CT M 4.613 -2.839 -73.236 27 F24 F E 4.523 -3.952 -72.424 28 F25 F E 4.543 -3.230 -74.558 29 C26 CT M 3.447 -1.885 -72.924 30 F27 F E 3.534 -0.772 -73.736 31 F28 F E 3.513 -1.493 -71.601 32 C29 CT M 2.111 -2.602 -73.179 33 F30 F E 2.043 -2.992 -74.502 34 F31 F E 2.021 -3.715 -72.367 35 C32 CT M 0.863 -1.572 -72.797 36 H33 H1 E 0.935 -1.203 -71.469 37 H34 H2 E 0.955 -0.449 -73.592 38 C35 CT M -0.479 -2.279 -73.062 39 H36 H1 E -0.573 -3.403 -72.266 40 H37 H2 E -0.553 -2.649 -74.389 41 C38 CT M -1.639 -1.320 -72.732 42 H39 H1 E -1.547 -0.197 -73.527 43 H40 H2 E -1.569 -0.951 -71.405 44 C41 CT M -2.980 -2.028 -72.998 45 H42 H1 E -3.073 -3.152 -72.202 46 H43 H2 E -3.051 -2.396 -74.326 47 C44 CT M -4.138 -1.070 -72.668 48 H45 H1 E -4.047 0.054 -73.463 49 H46 H2 E -4.067 -0.700 -71.340 50 C47 CT M -5.479 -1.777 -72.932 51 H48 H1 E -5.573 -2.900 -72.136 52 H49 H2 E -5.552 -2.146 -74.259 53 C50 CT M -6.639 -0.819 -72.603 54 H51 H1 E -6.546 0.305 -73.398 55 H52 H2 E -6.568 -0.451 -71.276 56 C53 CT M -7.979 -1.525 -72.868 57 H54 H1 E -8.073 -2.650 -72.073 58 H55 H2 E -8.053 -1.895 -74.196 59 C56 CT M -9.138 -0.569 -72.539 60 H57 H1 E -9.047 0.557 -73.334 61 H58 H2 E -9.068 -0.198 -71.210 62 C59 CT M -10.479 -1.273 -72.802 63 H60 H1 E -11.520 -0.416 -72.508 64 H61 H2 E -10.552 -1.644 -74.130 65 H62 H3 E -10.574 -2.398 -72.007 CHARGE -0.4684 0.0926 0.1116 0.1211 0.0235 0.0926 0.0770 -0.0733 0.0990 0.0480 -0.1542 0.0631 0.0686 -0.2236 0.0510 0.0701 -0.0532 0.0499 0.0435 -0.1682 0.0545 0.0414 -0.6163 0.0557 0.0911 0.2598 -0.0989 -0.0644 0.0921 -0.1380 -0.1414 -0.6570 0.3609 0.3512 0.0313 0.1275 0.1280 0.2002 0.0768 0.0574 -0.4477 0.1282 0.1652 0.0788 0.0545 0.0427 -0.0618 0.0913 0.0600 -0.4103 0.1322 0.1292 -0.3362 0.1380 0.1676 0.1789 0.0363 0.0684 -1.0553 0.2329 0.2554 0.2684 DONE STOP Further computational details concerning the AMBER program are available from the AMBER homepage http://www.amber.ucsf.edu/amber/amber.html