Yes, we are going to test this new OS-P-OS in the context
of polarizable force field.
Piotr
On Thu, 2011-12-15 at 06:46, David A Case wrote:
> On Wed, Dec 14, 2011, B. Lachele Foley wrote:
> >
> > * A conflict is introduced in parm10 -- the type CP (also long unused)
> > is being used again there. I just learned that today. I'm arguing that
> > we should give in on this one. Not sure if I'll win.
>
> Be sure to also check ff11: as Carlos indicated, there are also new atom types
> defined there.
>
> >
> > * We changed the params in angle OS-P-OS to a value that better fits
> > crystal structure data for nucleic acids, lipids and carbs. There is a
> > conflicting (and older) parm set in 94/99/10. Any chance y'all might
> > want to adopt ours?
> >
> > Older one: OS-P -OS 45.0 102.60 Parm94
> > Ours: OS-P -OS 45.0 109.6 Parm94 and changed eqm value for better
> > reproduction of average of crystal structures
>
> I should let Tom chime in here, but this sounds like a change that would need
> to be tested pretty broadly on DNA and RNA structures before being
> incorporated into our "recommended" nucleic acid force fields. One would want
> to be sure that a "better" local angle didn't indirectly degrade other
> desirable properties of the force field as a whole.
>
> ....dac
>
>
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Received on Thu Dec 15 2011 - 10:30:04 PST
