Difference between revisions of "Torsion environment"
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| '''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 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 | ||
|- | |- | ||
|} | |} | ||
Revision as of 08:47, 12 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 |
