> On Thu, May 26, 2005, Vijay Manickam Achari wrote:
> > (Residues lacking connect0/connect1 -
> > these don't have chain types marked:
> >
> > res total affected
> >
> > WAT 2012
> > )
> >
> > MY QUESTION IS WHAT IS THE MEANING OF THE STTEMENT IN
> > THE BRACKET...
>
> It just means that water molecules are not covalently connected to any other
> molecules. This is correct, and not an indication of any problem.
The only point of having chain types in the prmtop is for group
selection and analysis, not generally used and not relevant for
waters anyway.
It may be expedient to remove chain types from the prmtop format
eventually, since the only significant use I know of is for
carnal's TORSION BACKBONE macro, and carnal won't be distributed
any more.
Bill
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Received on Thu May 26 2005 - 17:53:00 PDT
