It does, thanks Dave!
On Wed, Apr 6, 2016 at 8:46 PM, David A Case <david.case.rutgers.edu> wrote:
> On Wed, Apr 06, 2016, Dave Cerutti wrote:
> >
> > I'm taking X to mean wildcard at face value.
>
> "x" or "X" should match any atom type.
>
> >
> > My interpretation is that X matches anything and, because X cannot be
> > ordered alphabetically in improper dihedrals, X-X-CT-HC could then match
> > any improper dihedral with CT as the central atom and containing an HC as
> > one of the three other atoms. Can anyone comment on the validity of
> this?
>
> Sounds correct to me.
>
> I *think* the alphabetical ordering is done after wildcard matching, that
> is, the code that alphabetizes the atom types in an improper knows the real
> atom types. The "X" is just used to see if there is a matching parameter
> in
> the first place. (Not sure if this answers the question.)
>
> ...dac
>
>
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Received on Wed Apr 06 2016 - 18:30:04 PDT
