Difference between revisions of "Torsion environment"

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(Conversion Table for DOCK6 Torsion Environments)
(Conversion Table for DOCK6 Torsion Environments)
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{| 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%"
 
|- style="background:white"
 
|- style="background:white"
! style="width:10%" | '''case A'''  
+
! style="width:10%" | '''case A''' | C.3 || tetetete
| C.3 tetetete
 
 
|-
 
|-
| '''Case B''' || C.2 - trtrtr pi
+
| '''Case B''' || C.2 || trtrtr pi
 
|-
 
|-
| '''Case C''' || C.1 - didi pi pi
+
| '''Case C''' || C.1 || didi pi pi
 
|-
 
|-
| '''Case D''' || C.ar - C.2 params
+
| '''Case D''' || C.ar || C.2 params
 
|-
 
|-
| '''Case E''' || C.cat guanadinium - C.3 params with +1 formal charge
+
| '''Case E''' || C.cat guanadinium || C.3 params with +1 formal charge
 
|-
 
|-
| '''Case F''' || N.3 - te^2 tetete
+
| '''Case F''' || N.3 || te^2 tetete
 
|-
 
|-
| '''Case G''' || N.2 - tr^2 trtr pi
+
| '''Case G''' || N.2 || tr^2 trtr pi
 
|-
 
|-
| '''Case H''' || N.1 - di^2 di pi pi
+
| '''Case H''' || N.1 || di^2 di pi pi
 
|-
 
|-
| '''Case I''' || N.ar - N.2 params
+
| '''Case I''' || N.ar || N.2 params
 
|-
 
|-
| '''Case J''' || N.am - N.2 params
+
| '''Case J''' || N.am || N.2 params
 
|-
 
|-
| '''Case K''' || N.pl3 - trigonal planar, used sp2 params  
+
| '''Case K''' || N.pl3 || trigonal planar, used sp2 params  
 
|-
 
|-
| '''Case L''' || N.4 - using na+ from GASPARM.dat
+
| '''Case L''' || N.4 || using na+ from GASPARM.dat
 
|-
 
|-
| '''Case M''' || O.3 - te^2 te^2 tete
+
| '''Case M''' || O.3 || te^2 te^2 tete
 
|-
 
|-
| '''Case N''' || O.2 - tr^2 trtr pi
+
| '''Case N''' || O.2 || tr^2 trtr pi
 
|-
 
|-
| '''Case O''' || O.co2 - O.2 with -0.5 formal charge  
+
| '''Case O''' || O.co2 || O.2 with -0.5 formal charge  
 
|-
 
|-
| '''Case P''' || S.3 - s3 from GASPARM.DAT
+
| '''Case P''' || S.3 || s3 from GASPARM.DAT
 
|-
 
|-
| '''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 R''' || S.O || s.o copied s2 params
 
|-
 
|-
| '''Case S''' || S.O2 - s.o2 copied s2  
+
| '''Case S''' || S.O2 || s.o2 copied s2  
 
|-
 
|-
| '''Case T''' || P.3 - p from GASPARM.DAT
+
| '''Case T''' || P.3 || p from GASPARM.DAT
 
|-
 
|-
| '''Case U''' || F - s^2 p^2 p^2 p^2
+
| '''Case U''' || F || s^2 p^2 p^2 p^2
 
|-
 
|-
| '''Case V''' || Cl - 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 W''' || Br || s^2 p^2 p^2 p^2
 
|-
 
|-
| '''Case X''' || I 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 Y''' || Du || Hydrogen parameters
 
|-
 
|-
| '''Case Z''' || H
+
| '''Case Z''' || H ||
 
|-
 
|-
 
|}
 
|}

Revision as of 10:49, 13 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