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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Apr 06 2016 - 18:00:04 PDT
