Difference between revisions of "Torsion environment"
From Rizzo_Lab
BrockBoysan (talk | contribs) (→Conversion Table for DOCK6 Torsion Environments) |
BrockBoysan (talk | contribs) (→Conversion Table for DOCK6 Torsion Environments) |
||
| (4 intermediate revisions by the same user not shown) | |||
| Line 1: | Line 1: | ||
=== <center> Conversion Table for DOCK6 Torsion Environments </center> === | === <center> Conversion Table for DOCK6 Torsion Environments </center> === | ||
| − | + | ||
{| align="center" border="2" cellpadding="8" cellspacing="0" style="background:white; text-align:left; width:80%" | {| align="center" border="2" cellpadding="8" cellspacing="0" style="background:white; text-align:left; width:80%" | ||
| − | + | ||
| − | |||
| − | |||
|- | |- | ||
| − | | ''' | + | | '''Torsion Representation''' || '''Atom Type''' || '''Atom Params''' |
|- | |- | ||
| − | | ''' | + | | '''case A''' || C.3 || tetetete |
|- | |- | ||
| − | | '''Case | + | | '''Case B''' || C.2 || trtrtr pi |
|- | |- | ||
| − | | '''Case | + | | '''Case C''' || C.1 || didi pi pi |
|- | |- | ||
| − | | '''Case | + | | '''Case D''' || C.ar || C.2 params |
|- | |- | ||
| − | | '''Case | + | | '''Case E''' || C.cat guanadinium || C.3 params with +1 formal charge |
|- | |- | ||
| − | | '''Case | + | | '''Case F''' || N.3 || te^2 tetete |
|- | |- | ||
| − | | '''Case | + | | '''Case G''' || N.2 || tr^2 trtr pi |
|- | |- | ||
| − | | '''Case | + | | '''Case H''' || N.1 || di^2 di pi pi |
|- | |- | ||
| − | | '''Case | + | | '''Case I''' || N.ar || N.2 params |
|- | |- | ||
| − | | '''Case | + | | '''Case J''' || N.am || N.2 params |
|- | |- | ||
| − | | '''Case | + | | '''Case K''' || N.pl3 || trigonal planar, used sp2 params |
|- | |- | ||
| − | | '''Case | + | | '''Case L''' || N.4 || using na+ from GASPARM.dat |
|- | |- | ||
| − | | '''Case | + | | '''Case M''' || O.3 || te^2 te^2 tete |
|- | |- | ||
| − | | '''Case | + | | '''Case N''' || O.2 || tr^2 trtr pi |
|- | |- | ||
| − | | '''Case | + | | '''Case O''' || O.co2 || O.2 with -0.5 formal charge |
|- | |- | ||
| − | | '''Case | + | | '''Case P''' || S.3 || s3 from GASPARM.DAT |
|- | |- | ||
| − | | '''Case | + | | '''Case Q''' || S.2 || s2 from GASPARM.DAT |
|- | |- | ||
| − | | '''Case | + | | '''Case R''' || S.O || s.o copied s2 params |
|- | |- | ||
| − | | '''Case | + | | '''Case S''' || S.O2 || s.o2 copied s2 |
|- | |- | ||
| − | | '''Case | + | | '''Case T''' || P.3 || p from GASPARM.DAT |
|- | |- | ||
| − | | '''Case | + | | '''Case U''' || F || s^2 p^2 p^2 p^2 |
|- | |- | ||
| − | | '''Case | + | | '''Case V''' || Cl || s^2 p^2 p^2 p^2 |
|- | |- | ||
| − | | '''Case | + | | '''Case W''' || Br || s^2 p^2 p^2 p^2 |
|- | |- | ||
| − | | '''Case Z''' || H | + | | '''Case X''' || I s^2 || p^2 p^2 p^2 |
| + | |- | ||
| + | | '''Case Y''' || Du || Hydrogen parameters | ||
| + | |- | ||
| + | | '''Case Z''' || H || | ||
|- | |- | ||
|} | |} | ||
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 |
