Gastons Binaphthyl triple-twist: Unterschied zwischen den Versionen
| (2 dazwischenliegende Versionen desselben Benutzers werden nicht angezeigt) | |||
| Zeile 6: | Zeile 6: | ||
<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 59: | Zeile 60: | ||
==Anewwrithm Werte== | ==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. | $ 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, 13:38 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