> >> >> 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?
> >
> Are these 19 and 21 atom number in PDB or for a perticular residue.
Atom numbers.
> If these are atom number in PDB then distance between them before
> minimization is 1.01 and after just before heating is same 1.01
"What other atoms is HZ2 approaching?"
"What *other* atoms is HZ2 approaching?"
Bill
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Received on Wed Jun 23 2010 - 10:00:10 PDT
