[Xplor-nih] Speaking of custom energy terms...

[SUSAN VARNUM]

I've noticed two examples in the literature where folks have used step 
potentials rather than "square well" potentials for some of ther restraints. 
 Is there an easy way to convert the NOE restraint from square to step?  
I've been using an ad-hoc solution of setting the upper bound to 99 
angstroms but this is only good for proteins with extended chains that do 
not exceed this distance.  It does not appear that I can use a value larger 
than 99 angstroms because I get an error message in my out file if I try 
that.

TIA,
David Lowry


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