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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