Gastons Binaphthyl triple-twist: Unterschied zwischen den Versionen

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     <script>
     <script>
set frank off;
set frank off;
color background white;
select none;
select none;
select selected tog (atomindex=0);
select selected tog (atomindex=0);
Zeile 19: Zeile 20:
select selected tog (atomindex=26);
select selected tog (atomindex=26);
select selected tog (atomindex=25);
select selected tog (atomindex=25);
select selected tog (atomindex=71);
select selected tog (atomindex=70);
select selected tog (atomindex=69);
select selected tog (atomindex=68);
select selected tog (atomindex=41);
select selected tog (atomindex=40);
select selected tog (atomindex=39);
select selected tog (atomindex=38);
select selected tog (atomindex=23);
select selected tog (atomindex=22);
select selected tog (atomindex=21);
select selected tog (atomindex=18);
color red;
select none;
select selected tog (atomindex=0);
select selected tog (atomindex=5);
select selected tog (atomindex=15);
select selected tog (atomindex=19);
select selected tog (atomindex=67);
select selected tog (atomindex=62);
select selected tog (atomindex=50);
select selected tog (atomindex=49);
select selected tog (atomindex=37);
select selected tog (atomindex=34);
select selected tog (atomindex=26);
select selected tog (atomindex=25);
color blue;
set display SELECTED;
set display SELECTED;
     </script>
     </script>
Zeile 32: Zeile 60:


==Anewwrithm Werte==
==Anewwrithm Werte==
  $ anewwrithm 3er-Ring_SSS.log -r 3er-Ring_SSS.ring
Nur die blauen Atome werden als Ringatome definiert, die Atome der linearen roten Diethinyleinheiten werden bei der Berechnung von twist und writhe ignoriert.
 
  $ anewwrithm 3er-Ring_SSS.log -r 3er-Ring_SSS.txt
   Rsize          CANE  Lk[Pi]          Wr[Pi]          Tw[Pi]  mean(Tw)[deg]  RMSD(Tw)[deg]    max(Tw)[deg]
   Rsize          CANE  Lk[Pi]          Wr[Pi]          Tw[Pi]  mean(Tw)[deg]  RMSD(Tw)[deg]    max(Tw)[deg]
       12  000100010001      3        1.66011        1.33989        29.9116          28.727        79.4414
       12  000100010001      3        1.66011        1.33989        29.9116          28.727        79.4414

Aktuelle Version vom 11. Juni 2010, 12:38 Uhr

3D-Struktur

<jmol> 

 <jmolApplet>
   <size>600</size>
   <uploadedFileContents>Gastons-3er-Ring_SSS.xyz</uploadedFileContents>
   <script>

set frank off; color background white; select none; select selected tog (atomindex=0); select selected tog (atomindex=5); select selected tog (atomindex=15); select selected tog (atomindex=19); select selected tog (atomindex=67); select selected tog (atomindex=62); select selected tog (atomindex=50); select selected tog (atomindex=49); select selected tog (atomindex=37); select selected tog (atomindex=34); select selected tog (atomindex=26); select selected tog (atomindex=25); select selected tog (atomindex=71); select selected tog (atomindex=70); select selected tog (atomindex=69); select selected tog (atomindex=68); select selected tog (atomindex=41); select selected tog (atomindex=40); select selected tog (atomindex=39); select selected tog (atomindex=38); select selected tog (atomindex=23); select selected tog (atomindex=22); select selected tog (atomindex=21); select selected tog (atomindex=18); color red; select none; select selected tog (atomindex=0); select selected tog (atomindex=5); select selected tog (atomindex=15); select selected tog (atomindex=19); select selected tog (atomindex=67); select selected tog (atomindex=62); select selected tog (atomindex=50); select selected tog (atomindex=49); select selected tog (atomindex=37); select selected tog (atomindex=34); select selected tog (atomindex=26); select selected tog (atomindex=25); color blue; set display SELECTED; 

   </script>
 </jmolApplet>

</jmol>

Download

Datei:Gastons-3er-Ring SSS.xyz

Datei:Gastons-3er-Ring SSS.log

Datei:Gastons-3er-Ring SSS.txt

Anewwrithm Werte

Nur die blauen Atome werden als Ringatome definiert, die Atome der linearen roten Diethinyleinheiten werden bei der Berechnung von twist und writhe ignoriert. 

$ anewwrithm 3er-Ring_SSS.log -r 3er-Ring_SSS.txt
  Rsize          CANE  Lk[Pi]          Wr[Pi]          Tw[Pi]   mean(Tw)[deg]   RMSD(Tw)[deg]    max(Tw)[deg]
     12  000100010001       3         1.66011         1.33989         29.9116          28.727         79.4414
Abgerufen von „http:///mediawiki/index.php?title=Gastons_Binaphthyl_triple-twist&oldid=6880“