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wpgo

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虫号: 1653245
注册: 2012-02-29
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[求助] scan文件中想要一个原子向另一个原子运动，怎么设置

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0 1
Si
Si                1 3.15879818
Si                2 3.10797028 1  138.67849769
O                2 1.59276629 1 11.61338336 3 54.02516532 0 H
O                2 1.63187928 1  120.43538293 4  -51.23813396 0 H
O                1 1.60090032 4  108.95259772 2  157.47624445 0 H
Si                6 1.64247334 1  135.21108082 4  -58.38179073 0 H
Si                3 2.99994609 2  138.58513801 1 29.90711125 0 H
O                3 1.56555724 2  120.30571385 1 30.20886178 0 H
Si                7 5.51486046 6  107.23920721 1  141.47547894 0 H
Si             10 3.14939239 7  103.47414989 6 -100.51064084 0 H
Si             11 3.13982231 10  136.83944773 7 77.54930368 0 H
O                11 1.58355374 10 11.66312461 7 26.18082915 0 H
O                12 1.61648869 11 14.30802637 10 3.03637798 0 H
O                10 1.59642861 7 16.53132092 6 79.96831067 0 H
Si             12 4.45323298 11  167.45925400 10 -121.35340354 0 H
Si             15 1.64029728 10  135.01236007 7 51.88271922 0 H
Si             16 4.56548742 12 68.53460472 11  148.43003252 0 H
Al                8 2.99438591 3  134.01284467 2 39.63206847 0 H
O                18 1.60454284 16 62.32397645 12  -43.68190532 0 H
O                16 1.56652657 12 50.56548195 11  109.90044995 0 H
O                12 1.69577060 11  107.88079595 10  -30.86177774 0 H
O                8 1.59974215 3  110.02727265 2 42.71899167 0 H
O                7 1.60197559 6  101.21883960 1  131.50696233 0 H
C                22 2.57250810 12  139.83268028 11 37.99920772 0 H
C                25 1.52423952 22 34.97298062 12  -66.11698379 0 H
C                26 1.51174116 25  117.54187733 22 -125.58147491 0 H
O                25 1.41132532 22 93.97493245 12 56.92939383 0 H
H                25 1.09716111 22  138.88102613 12  -67.34584995 0 H
H                25 1.09267295 22 94.81545093 12  170.05344248 0 H
H                26 1.07943620 25  105.05935802 22  109.77118276 0 H
H                27 1.09469540 26  107.17132634 25  -55.47714611 0 H
H                27 1.09456939 26  110.95401758 25 -173.62018708 0 H
H                27 1.08867097 26  111.37663202 25 63.72724446 0 H
H                28 0.97219369 25  104.91914644 22 55.67631572 0 H
O                6       3.00231212       1 85.02344109 4 54.91924734 0 H
H                36 0.96618377 6 34.68567850 1 -172.08841255 0 H
H                36 0.96693711 6 82.03379820 1  -41.26106708 0 H
H                3 1.49000000 2  106.74624364 1  154.52938836 0 H
H                3 1.49000000 2  111.70725697 1  -94.47817091 0 H
H                2 1.49000000 1  111.47787282 6  161.98792599 0 H
H                2 1.49000000 1  111.45278295 6 47.06648780 0 H
H                8 1.49000000 3  113.93312442 2  -85.61353112 0 H
H                8 1.49000000 3  106.53485131 2  160.77577023 0 H
H                18 1.49000000 16 86.82766822 12 75.74807496 0 H
H                18 1.49000000 16 77.36196575 12 -177.99842047 0 H
H                18 1.49000000 16  161.67768688 12  -73.50744319 0 H
H                16 1.49000000 12  156.07470270 11  147.76354219 0 H
H                16 1.49000000 12 72.18574473 11 -114.24341872 0 H
H                12 1.49000000 11  106.12782966 10 -155.41022400 0 H
H                12 1.49000000 11  110.66639574 10 97.46363577 0 H
H                11 1.49000000 10  112.93590202 7 -163.04656897 0 H
H                11 1.49000000 10  112.44987197 7  -44.88203194 0 H
H                10 1.49000000 7  126.79727308 6  164.96473573 0 H
H                10 1.49000000 7  119.06096729 6 9.81069880 0 H
H                17 1.49000000 15  115.71214557 10  -10.57160904 0 H
H                17 1.49000000 15 95.82168956 10  101.09833061 0 H
H                7 1.49000000 6  115.33286575 1 12.14630112 0 H
H                7 1.49000000 6 96.29374096 1 -100.10700434 0 H
H                1 1.49000000 6  112.28468507 7 -170.49799745 0 H
H                1 1.49000000 6  123.57725479 7 53.53903694 0 H
H                16 1.49000000 12 91.55021941 11 -4.27194665 0 H

想让36号原子朝26号原子运动去scan（就是黑体的那两个原子），怎么设置呀

[ Last edited by wpgo on 2012-4-16 at 13:36 ]

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