In that case, you might want to read the dihedral code in leap. I
wouldn't trust my memory/opinions of such complicated code 10 years
or so after I worked on it, and after others have taken it over for
several years.
Another approach would be to write a converter of prmtop/inpcrd files
generated by leap. Then you'd save yourself the pain of reimplementing
leap's function.
Bill
> I'm really just trying to understand what AMBER does. I'm adapting the AMBER force fields for use with OpenMM. My goal is to interpret the parameter files correctly, where "correctly" is defined as, "Giving identical results to AMBER."
>
> Peter
>
>
> On Oct 4, 2011, at 11:50 AM, Bill Ross wrote:
>
> >> So is this the correct set of rules to use?
> >>
> >> 1. Within a file, specifics should override wildcards (regardless of order).
> >> 2. Definitions in later files should override definitions in earlier files (regardless of whether they're specific or wildcards).
> >
> > 1 makes sense, not sure what the code does now.
> > I think 2. is debatable, it depends on what is desired, but your
> > suggestion would make for a simpler implementation.
> >
> > Bill
> >
> > _______________________________________________
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Received on Tue Oct 04 2011 - 13:30:02 PDT
