Torsion environment

From Rizzo_Lab
Revision as of 08:47, 12 December 2022 by BrockBoysan (talk | contribs) (Conversion Table for DOCK6 Torsion Environments)
Jump to: navigation, search

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