Difference between revisions of "Torsion environment"

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(Conversion Table for DOCK6 Torsion Environments)
 
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=== <center> Conversion Table for DOCK6 Torsion Environments </center> ===
 
=== <center> Conversion Table for DOCK6 Torsion Environments </center> ===
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| '''Torsion Representation''' || '''Atom Type''' || '''Atom Params'''
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| '''case A''' || C.3  || tetetete
 
| '''case A''' || C.3  || tetetete
 
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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