[Xplor-nih] request for some help

[Charles at Schwieters.org]

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Hello Michael--

> 
> I began to suspect that my distance restraints from CYANA were just a 
> little to "tight" (and thus conflicting with other terms in the 
> potential function). So, I went back and loosened them up a bit (with 
> CYANA's calibration routine) and I got many fewer NOE violations, but 
> still a lot of VDW violations. Still, I felt this was progress.

a note on VDW violations: they are currently not so reliable as they
don't include the nonbonded exceptions in the PSF. This will be
addressed in a future version of Xplor-NIH.

Charles
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