inhibitor complex par/top files
Gerard 'CD' Kleywegt
GERARD at XRAY.BMC.UU.SE
Fri Nov 6 08:09:34 EST 1998
The problem is:
DIHEdral CX3 CX2 CX6 CX10 750.0 0 90.000 ! Nobs = 2
! WARNING - large range for previous dihedral : 6.042 186.024
one of the two is esentially 0, the other 180, so
xplo2d is confused, averages them to 90 degrees
and prints a warning (which shouldn't be ignored)
quickest fix is to run xplo2d and let every atom
get its own type
--gerard
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