Difference between revisions of "Torsion environment"
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BrockBoysan (talk | contribs) (→Conversion Table for DOCK6 Torsion Environments) |
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| − | | '''Torsion Representation''' || Atom Type || Atom Params | + | | '''Torsion Representation''' || '''Atom Type''' || '''Atom Params''' |
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| '''case A''' || C.3 || tetetete | | '''case A''' || C.3 || tetetete | ||
Latest revision as of 10:52, 13 December 2022
Conversion Table for DOCK6 Torsion Environments
| Torsion Representation | Atom Type | Atom Params |
| case A | C.3 | tetetete |
| Case B | C.2 | trtrtr pi |
| Case C | C.1 | didi pi pi |
| Case D | C.ar | C.2 params |
| Case E | C.cat guanadinium | C.3 params with +1 formal charge |
| Case F | N.3 | te^2 tetete |
| Case G | N.2 | tr^2 trtr pi |
| Case H | N.1 | di^2 di pi pi |
| Case I | N.ar | N.2 params |
| Case J | N.am | N.2 params |
| Case K | N.pl3 | trigonal planar, used sp2 params |
| Case L | N.4 | using na+ from GASPARM.dat |
| Case M | O.3 | te^2 te^2 tete |
| Case N | O.2 | tr^2 trtr pi |
| Case O | O.co2 | O.2 with -0.5 formal charge |
| Case P | S.3 | s3 from GASPARM.DAT |
| Case Q | S.2 | s2 from GASPARM.DAT |
| Case R | S.O | s.o copied s2 params |
| Case S | S.O2 | s.o2 copied s2 |
| Case T | P.3 | p from GASPARM.DAT |
| Case U | F | s^2 p^2 p^2 p^2 |
| Case V | Cl | s^2 p^2 p^2 p^2 |
| Case W | Br | s^2 p^2 p^2 p^2 |
| Case X | I s^2 | p^2 p^2 p^2 |
| Case Y | Du | Hydrogen parameters |
| Case Z | H |
