Difference between revisions of "Torsion environment"
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BrockBoysan (talk | contribs) (→Conversion Table for DOCK6 Torsion Environments) |
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| C.3 tetetete | | C.3 tetetete | ||
|- | |- | ||
| − | | '''Case B''' || C.2 trtrtr pi | + | | '''Case B''' || C.2 - trtrtr pi |
|- | |- | ||
| − | | '''Case C''' || C.1 didi pi pi | + | | '''Case C''' || C.1 - didi pi pi |
|- | |- | ||
| − | | '''Case D''' || C.ar | + | | '''Case D''' || C.ar - C.2 params |
|- | |- | ||
| − | | '''Case E''' || C.cat guanadinium | + | | '''Case E''' || C.cat guanadinium - C.3 params with +1 formal charge |
|- | |- | ||
| − | | '''Case F''' || N.3 te^2 tetete | + | | '''Case F''' || N.3 - te^2 tetete |
|- | |- | ||
| − | | '''Case G''' || N.2 tr^2 trtr pi | + | | '''Case G''' || N.2 - tr^2 trtr pi |
|- | |- | ||
| − | | '''Case H''' || N.1 di^2 di pi pi | + | | '''Case H''' || N.1 - di^2 di pi pi |
|- | |- | ||
| − | | '''Case I''' || N.ar N.2 params | + | | '''Case I''' || N.ar - N.2 params |
|- | |- | ||
| − | | '''Case J''' || N.am N.2 params | + | | '''Case J''' || N.am - N.2 params |
|- | |- | ||
| − | | '''Case K''' || N.pl3 trigonal planar, used sp2 params | + | | '''Case K''' || N.pl3 - trigonal planar, used sp2 params |
|- | |- | ||
| − | | '''Case L''' || N.4 | + | | '''Case L''' || N.4 - using na+ from GASPARM.dat |
|- | |- | ||
| − | | '''Case M''' || O.3 te^2 te^2 tete | + | | '''Case M''' || O.3 - te^2 te^2 tete |
|- | |- | ||
| − | | '''Case N''' || O.2 tr^2 trtr pi | + | | '''Case N''' || O.2 - tr^2 trtr pi |
|- | |- | ||
| − | | '''Case O''' || O.co2 O.2 with -0.5 formal charge | + | | '''Case O''' || O.co2 - O.2 with -0.5 formal charge |
|- | |- | ||
| − | | '''Case P''' || S.3 s3 from GASPARM.DAT | + | | '''Case P''' || S.3 - s3 from GASPARM.DAT |
|- | |- | ||
| − | | '''Case Q''' || S.2 s2 from GASPARM.DAT | + | | '''Case Q''' || S.2 - s2 from GASPARM.DAT |
|- | |- | ||
| − | | '''Case R''' || S.O s.o copied s2 params | + | | '''Case R''' || S.O - s.o copied s2 params |
|- | |- | ||
| − | | '''Case S''' || S.O2 s.o2 copied s2 | + | | '''Case S''' || S.O2 - s.o2 copied s2 |
|- | |- | ||
| − | | '''Case T''' || P.3 p from GASPARM.DAT | + | | '''Case T''' || P.3 - p from GASPARM.DAT |
|- | |- | ||
| − | | '''Case U''' || F s^2 p^2 p^2 p^2 | + | | '''Case U''' || F - s^2 p^2 p^2 p^2 |
|- | |- | ||
| − | | '''Case V''' || Cl 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 W''' || Br - s^2 p^2 p^2 p^2 |
|- | |- | ||
| − | | '''Case X''' || I 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 Y''' || Du - Hydrogen parameters |
|- | |- | ||
| '''Case Z''' || H | | '''Case Z''' || H | ||
|- | |- | ||
|} | |} | ||
Revision as of 10:47, 13 December 2022
Conversion Table for DOCK6 Torsion Environments
| 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 |
