conf.gro

最著名最快的分子模拟软件

216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984
  648
    1SOL     OW    1    .230    .628    .113
    1SOL    HW1    2    .137    .626    .150
    1SOL    HW2    3    .231    .589    .021
    2SOL     OW    4    .225    .275   -.866
    2SOL    HW1    5    .260    .258   -.774
    2SOL    HW2    6    .137    .230   -.878
    3SOL     OW    7    .019    .368    .647
    3SOL    HW1    8   -.063    .411    .686
    3SOL    HW2    9   -.009    .295    .584
    4SOL     OW   10    .569   -.587   -.697
    4SOL    HW1   11    .476   -.594   -.734
    4SOL    HW2   12    .580   -.498   -.653
    5SOL     OW   13   -.307   -.351    .703
    5SOL    HW1   14   -.364   -.367    .784
    5SOL    HW2   15   -.366   -.341    .623
    6SOL     OW   16   -.119    .618    .856
    6SOL    HW1   17   -.086    .712    .856
    6SOL    HW2   18   -.068    .564    .922
    7SOL     OW   19   -.727    .703    .717
    7SOL    HW1   20   -.670    .781    .692
    7SOL    HW2   21   -.787    .729    .793
    8SOL     OW   22   -.107    .607    .231
    8SOL    HW1   23   -.119    .594    .132
    8SOL    HW2   24   -.137    .526    .280
    9SOL     OW   25    .768   -.718   -.839
    9SOL    HW1   26    .690   -.701   -.779
    9SOL    HW2   27    .802   -.631   -.875
   10SOL     OW   28    .850    .798   -.039
   10SOL    HW1   29    .846    .874    .026
   10SOL    HW2   30    .872    .834   -.130
   11SOL     OW   31    .685   -.850    .665
   11SOL    HW1   32    .754   -.866    .735
   11SOL    HW2   33    .612   -.793    .703
   12SOL     OW   34    .686   -.701   -.059
   12SOL    HW1   35    .746   -.622   -.045
   12SOL    HW2   36    .600   -.670   -.100
   13SOL     OW   37    .335   -.427   -.801
   13SOL    HW1   38    .257   -.458   -.854
   13SOL    HW2   39    .393   -.369   -.858
   14SOL     OW   40   -.402   -.357   -.523
   14SOL    HW1   41   -.378   -.263   -.497
   14SOL    HW2   42   -.418   -.411   -.441
   15SOL     OW   43    .438    .392   -.363
   15SOL    HW1   44    .520    .336   -.354
   15SOL    HW2   45    .357    .334   -.359
   16SOL     OW   46   -.259    .447    .737
   16SOL    HW1   47   -.333    .493    .687
   16SOL    HW2   48   -.208    .515    .790
   17SOL     OW   49    .231   -.149    .483
   17SOL    HW1   50    .265   -.072    .537
   17SOL    HW2   51    .275   -.149    .393
   18SOL     OW   52   -.735   -.521   -.172
   18SOL    HW1   53   -.688   -.521   -.084
   18SOL    HW2   54   -.783   -.608   -.183
   19SOL     OW   55    .230   -.428    .538
   19SOL    HW1   56    .204   -.332    .538
   19SOL    HW2   57    .159   -.482    .583
   20SOL     OW   58    .240   -.771    .886
   20SOL    HW1   59    .254   -.855    .938
   20SOL    HW2   60    .185   -.707    .941
   21SOL     OW   61    .620   -.076   -.423
   21SOL    HW1   62    .528   -.093   -.388
   21SOL    HW2   63    .648    .016   -.397
   22SOL     OW   64    .606   -.898    .123
   22SOL    HW1   65    .613   -.814    .069
   22SOL    HW2   66    .652   -.885    .211
   23SOL     OW   67   -.268    .114   -.382
   23SOL    HW1   68   -.286    .181   -.454
   23SOL    HW2   69   -.271    .160   -.293
   24SOL     OW   70    .122    .643    .563
   24SOL    HW1   71    .077    .555    .580
   24SOL    HW2   72    .121    .697    .647
   25SOL     OW   73   -.020   -.095    .359
   25SOL    HW1   74    .034   -.124    .439
   25SOL    HW2   75    .010   -.005    .330
   26SOL     OW   76    .027   -.266    .117
   26SOL    HW1   77    .008   -.362    .138
   26SOL    HW2   78   -.006   -.208    .192
   27SOL     OW   79   -.173    .922    .612
   27SOL    HW1   80   -.078    .893    .620
   27SOL    HW2   81   -.181    .987    .537
   28SOL     OW   82   -.221   -.754    .432
   28SOL    HW1   83   -.135   -.752    .380
   28SOL    HW2   84   -.207   -.707    .520
   29SOL     OW   85    .113    .737   -.265
   29SOL    HW1   86    .201    .724   -.220
   29SOL    HW2   87    .100    .834   -.287
   30SOL     OW   88    .613   -.497    .726
   30SOL    HW1   89    .564   -.584    .735
   30SOL    HW2   90    .590   -.454    .639
   31SOL     OW   91   -.569   -.634   -.439
   31SOL    HW1   92   -.532   -.707   -.497
   31SOL    HW2   93   -.517   -.629   -.354
   32SOL     OW   94    .809    .004    .502
   32SOL    HW1   95    .849    .095    .493
   32SOL    HW2   96    .709    .012    .508
   33SOL     OW   97    .197   -.886   -.598
   33SOL    HW1   98    .286   -.931   -.612
   33SOL    HW2   99    .124   -.951   -.617
   34SOL     OW  100   -.337   -.863    .190
   34SOL    HW1  101   -.400   -.939    .203
   34SOL    HW2  102   -.289   -.845    .276
   35SOL     OW  103   -.675   -.070   -.246
   35SOL    HW1  104   -.651   -.010   -.322
   35SOL    HW2  105   -.668   -.165   -.276
   36SOL     OW  106    .317    .251   -.061
   36SOL    HW1  107    .388    .322   -.055
   36SOL    HW2  108    .229    .290   -.033
   37SOL     OW  109   -.396   -.445   -.909
   37SOL    HW1  110   -.455   -.439   -.829
   37SOL    HW2  111   -.411   -.533   -.955
   38SOL     OW  112   -.195   -.148    .572
   38SOL    HW1  113   -.236   -.171    .484
   38SOL    HW2  114   -.213   -.222    .637
   39SOL     OW  115    .598    .729    .270
   39SOL    HW1  116    .622    .798    .202
   39SOL    HW2  117    .520    .762    .324
   40SOL     OW  118   -.581    .345   -.918
   40SOL    HW1  119   -.667    .295   -.931
   40SOL    HW2  120   -.519    .291   -.862
   41SOL     OW  121   -.286   -.200    .307
   41SOL    HW1  122   -.197   -.154    .310
   41SOL    HW2  123   -.307   -.224    .212
   42SOL     OW  124    .807    .605   -.397
   42SOL    HW1  125    .760    .602   -.308
   42SOL    HW2  126    .756    .550   -.463
   43SOL     OW  127   -.468    .469   -.188
   43SOL    HW1  128   -.488    .512   -.100
   43SOL    HW2  129   -.390    .407   -.179
   44SOL     OW  130   -.889    .890   -.290
   44SOL    HW1  131   -.843    .806   -.319
   44SOL    HW2  132   -.945    .924   -.365
   45SOL     OW  133   -.871    .410   -.620
   45SOL    HW1  134   -.948    .444   -.566
   45SOL    HW2  135   -.905    .359   -.699
   46SOL     OW  136   -.821    .701    .429
   46SOL    HW1  137   -.795    .697    .525
   46SOL    HW2  138   -.906    .650    .415
   47SOL     OW  139    .076    .811    .789
   47SOL    HW1  140    .175    .799    .798
   47SOL    HW2  141    .052    .906    .810
   48SOL     OW  142    .130   -.041   -.291
   48SOL    HW1  143    .120   -.056   -.192
   48SOL    HW2  144    .044   -.005   -.327
   49SOL     OW  145    .865    .348    .195
   49SOL    HW1  146    .924    .411    .146
   49SOL    HW2  147    .884    .254    .166
   50SOL     OW  148   -.143    .585   -.031
   50SOL    HW1  149   -.169    .674   -.067
   50SOL    HW2  150   -.145    .517   -.104
   51SOL     OW  151   -.500   -.718    .545
   51SOL    HW1  152   -.417   -.747    .497
   51SOL    HW2  153   -.549   -.651    .489
   52SOL     OW  154    .550    .196    .885
   52SOL    HW1  155    .545    .191    .985
   52SOL    HW2  156    .552    .292    .856
   53SOL     OW  157   -.854   -.406    .477
   53SOL    HW1  158   -.900   -.334    .425
   53SOL    HW2  159   -.858   -.386    .575
   54SOL     OW  160    .351   -.061    .853
   54SOL    HW1  161    .401   -.147    .859
   54SOL    HW2  162    .416    .016    .850
   55SOL     OW  163   -.067   -.796    .873
   55SOL    HW1  164   -.129   -.811    .797
   55SOL    HW2  165   -.119   -.785    .958
   56SOL     OW  166   -.635   -.312   -.356
   56SOL    HW1  167   -.629   -.389   -.292
   56SOL    HW2  168   -.687   -.338   -.436
   57SOL     OW  169    .321   -.919    .242
   57SOL    HW1  170    .403   -.880    .200
   57SOL    HW2  171    .294  -1.001    .193
   58SOL     OW  172   -.404    .735    .728
   58SOL    HW1  173   -.409    .670    .803
   58SOL    HW2  174   -.324    .794    .741
   59SOL     OW  175    .461   -.596   -.135
   59SOL    HW1  176    .411   -.595   -.221
   59SOL    HW2  177    .398   -.614   -.059
   60SOL     OW  178   -.751   -.086    .237
   60SOL    HW1  179   -.811   -.148    .287
   60SOL    HW2  180   -.720   -.130    .152
   61SOL     OW  181    .202    .285   -.364
   61SOL    HW1  182    .122    .345   -.377
   61SOL    HW2  183    .192    .236   -.278
   62SOL     OW  184   -.230   -.485    .081
   62SOL    HW1  185   -.262   -.391    .071
   62SOL    HW2  186   -.306   -.548    .069
   63SOL     OW  187    .464   -.119    .323
   63SOL    HW1  188    .497   -.080    .409
   63SOL    HW2  189    .540   -.126    .258
   64SOL     OW  190   -.462    .107    .426
   64SOL    HW1  191   -.486    .070    .336
   64SOL    HW2  192   -.363    .123    .430
   65SOL     OW  193    .249   -.077   -.621
   65SOL    HW1  194    .306   -.142   -.571
   65SOL    HW2  195    .233   -.110   -.714
   66SOL     OW  196   -.922   -.164    .904
   66SOL    HW1  197   -.842   -.221    .925
   66SOL    HW2  198   -.971   -.204    .827
   67SOL     OW  199    .382    .700    .480
   67SOL    HW1  200    .427    .610    .477
   67SOL    HW2  201    .288    .689    .513
   68SOL     OW  202   -.315    .222   -.133
   68SOL    HW1  203   -.320    .259   -.041
   68SOL    HW2  204   -.387    .153   -.145
   69SOL     OW  205    .614    .122    .117
   69SOL    HW1  206    .712    .100    .124
   69SOL    HW2  207    .583    .105    .024
   70SOL     OW  208    .781    .264   -.113
   70SOL    HW1  209    .848    .203   -.070
   70SOL    HW2  210    .708    .283   -.048
   71SOL     OW  211    .888   -.348   -.667
   71SOL    HW1  212    .865   -.373   -.761
   71SOL    HW2  213    .949   -.417   -.628
   72SOL     OW  214   -.511    .590   -.429
   72SOL    HW1  215   -.483    .547   -.344
   72SOL    HW2  216   -.486    .686   -.428
   73SOL     OW  217    .803   -.460    .924
   73SOL    HW1  218    .893   -.446    .882
   73SOL    HW2  219    .732   -.458    .853
   74SOL     OW  220    .922    .503    .899
   74SOL    HW1  221    .897    .494    .803
   74SOL    HW2  222    .970    .421    .930
   75SOL     OW  223    .539    .064    .512
   75SOL    HW1  224    .458    .065    .570
   75SOL    HW2  225    .542    .147    .457
   76SOL     OW  226   -.428   -.674    .041
   76SOL    HW1  227   -.396   -.750    .098
   76SOL    HW2  228   -.520   -.647    .071
   77SOL     OW  229    .297    .035    .171
   77SOL    HW1  230    .346    .119    .150
   77SOL    HW2  231    .359   -.030    .216
   78SOL     OW  232   -.927    .236    .480
   78SOL    HW1  233   -.975    .277    .402
   78SOL    HW2  234   -.828    .234    .461
   79SOL     OW  235   -.786    .683   -.398
   79SOL    HW1  236   -.866    .622   -.395
   79SOL    HW2  237   -.705    .630   -.422
   80SOL     OW  238   -.635   -.292    .793
   80SOL    HW1  239   -.614   -.218    .728
   80SOL    HW2  240   -.567   -.292    .866
   81SOL     OW  241    .459   -.710    .741
   81SOL    HW1  242    .388   -.737    .806
   81SOL    HW2  243    .433   -.738    .648
   82SOL     OW  244   -.591   -.065    .591
   82SOL    HW1  245   -.547   -.001    .527
   82SOL    HW2  246   -.641   -.013    .661
   83SOL     OW  247   -.830    .549    .016
   83SOL    HW1  248   -.871    .631   -.023
   83SOL    HW2  249   -.766    .575    .089
   84SOL     OW  250    .078    .556   -.476
   84SOL    HW1  251    .170    .555   -.517
   84SOL    HW2  252    .072    .630   -.409
   85SOL     OW  253    .561    .222   -.715
   85SOL    HW1  254    .599    .138   -.678
   85SOL    HW2  255    .473    .241   -.671
   86SOL     OW  256    .866    .454    .642
   86SOL    HW1  257    .834    .526    .580
   86SOL    HW2  258    .890    .373    .589
   87SOL     OW  259   -.845    .039    .753
   87SOL    HW1  260   -.917    .044    .684
   87SOL    HW2  261   -.869   -.030    .822
   88SOL     OW  262   -.433   -.689    .867
   88SOL    HW1  263   -.488   -.773    .860
   88SOL    HW2  264   -.407   -.660    .775
   89SOL     OW  265   -.396    .590   -.870
   89SOL    HW1  266   -.426    .495   -.863
   89SOL    HW2  267   -.323    .606   -.804
   90SOL     OW  268   -.005    .833    .377
   90SOL    HW1  269    .037    .769    .441
   90SOL    HW2  270   -.043    .782    .299
   91SOL     OW  271    .488   -.477    .174
   91SOL    HW1  272    .401   -.492    .221
   91SOL    HW2  273    .471   -.451    .079
   92SOL     OW  274   -.198   -.582    .657
   92SOL    HW1  275   -.099   -.574    .671
   92SOL    HW2  276   -.243   -.498    .688
   93SOL     OW  277   -.472    .575    .078
   93SOL    HW1  278   -.526    .554    .159
   93SOL    HW2  279   -.381    .534    .087
   94SOL     OW  280    .527    .256    .328
   94SOL    HW1  281    .554    .197    .253
   94SOL    HW2  282    .527    .351    .297
   95SOL     OW  283   -.108   -.639   -.274
   95SOL    HW1  284   -.017   -.678   -.287
   95SOL    HW2  285   -.100   -.543   -.250
   96SOL     OW  286   -.798   -.515   -.522
   96SOL    HW1  287   -.878   -.538   -.467
   96SOL    HW2  288   -.715   -.541   -.473
   97SOL     OW  289   -.270   -.233   -.237
   97SOL    HW1  290   -.243   -.199   -.327
   97SOL    HW2  291   -.191   -.271   -.191
   98SOL     OW  292   -.751   -.667   -.762
   98SOL    HW1  293   -.791   -.623   -.681
   98SOL    HW2  294   -.792   -.630   -.845
   99SOL     OW  295   -.224   -.763   -.783
   99SOL    HW1  296   -.219   -.682   -.724
   99SOL    HW2  297   -.310   -.761   -.834
  100SOL     OW  298    .915    .089   -.460
  100SOL    HW1  299    .940    .069   -.555
  100SOL    HW2  300    .987    .145   -.418
  101SOL     OW  301   -.882   -.746   -.143
  101SOL    HW1  302   -.981   -.740   -.133
  101SOL    HW2  303   -.859   -.826   -.199
  102SOL     OW  304    .705   -.812    .368
  102SOL    HW1  305    .691   -.805    .467
  102SOL    HW2  306    .789   -.863    .350
  103SOL     OW  307    .410    .813   -.611
  103SOL    HW1  308    .496    .825   -.561
  103SOL    HW2  309    .368    .726   -.584
  104SOL     OW  310   -.588    .386   -.600
  104SOL    HW1  311   -.567    .460   -.536
  104SOL    HW2  312   -.677    .403   -.643
  105SOL     OW  313    .064   -.298   -.531
  105SOL    HW1  314    .018   -.216   -.565
  105SOL    HW2  315    .162   -.279   -.522
  106SOL     OW  316    .367   -.762    .501
  106SOL    HW1  317    .360   -.679    .445
  106SOL    HW2  318    .371   -.842    .441
  107SOL     OW  319    .566    .537    .865
  107SOL    HW1  320    .578    .603    .791
  107SOL    HW2  321    .612    .571    .948
  108SOL     OW  322   -.610   -.514    .388
  108SOL    HW1  323   -.560   -.437    .428
  108SOL    HW2  324   -.705   -.512    .420