Torsion environment
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Revision as of 10:52, 13 December 2022 by BrockBoysan (talk | contribs) (→Conversion Table for DOCK6 Torsion Environments)
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 |