Difference between revisions of "Torsion environment"

From Rizzo_Lab
Jump to: navigation, search
(Conversion Table for DOCK6 Torsion Environments)
Line 3: Line 3:
 
{| 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''' | C.3  || tetetete
+
! style="width:10%"  
 +
 
 +
| '''case A''' || C.3  || tetetete
 
|-
 
|-
 
| '''Case B''' || C.2 || trtrtr pi
 
| '''Case B''' || C.2 || trtrtr pi

Revision as of 10:49, 13 December 2022

Conversion Table for DOCK6 Torsion Environments


style="width:10%" 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