> >> Coordinate resetting (SHAKE) cannot be accomplished,
> >> deviation is too large
> >> NITER, NIT, LL, I and J are : 0 2 2 19 21
> >
> > What are atoms 19 and 21? The problem seems to be there in both
> > shake failures.
> These atoms are
> ATOM 19 NZ LYS 1 4.276 -10.098 -10.487
> ATOM 21 HZ2 LYS 1 4.986 -10.598 -11.003
What other atoms is HZ2 approaching?
Bill
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Received on Tue Jun 22 2010 - 13:30:09 PDT
