On Tue, Jun 28, 2005, Thomas E. Cheatham, III wrote:
>
> but my recollection which is likely flawed is that if a specific
> torsion is present, it overrides the general (wildcards), independent of
> periodicity...
[a little more blathering on the previous subject]:
My recollection is the opposite: overriding should only happen if both the
atoms _and_ the periodicity of the specific torsion match the wild-card
one.
This is certainly the way frcmod changes work: a frcmod file change only
supplants and exact match (including periodicity) in the main parameter
file.
This all goes back to the question (which was embedded in early versions
of
the code) of whether a torsion term with multiple Fourier components is a
single entity (as it was in very early versions of Amber), or whether it
is
treated more like several terms (which came into the code when
vectorization
issues were dominant.)
...dac
Received on Wed Apr 05 2006 - 23:49:55 PDT
