Can I determine force constants from some quantum mechanical calculations? Can you recommend probably some software for this? Btw non of the QM\MM applications can help in this?
I am not sure that geting geometrical values from analogs will be rather correct.
Sincerely yours,
Andrew
24.11.09, 10:09, "Bill Ross" <ross.cgl.ucsf.edu>:
> > Why I should gather or calculate prceise bond length and angle
> > parameters if the PDB data already measured by X-ray analysis?
>
> The equilibrium geometrical values that would ideally fulfill the
> force field would likely be different from what is in the xtal
> coordinates, which is the result of multiple terms added together.
> In addition there are force constants to be determined which the
> coordinates won't tell you. That said, you could probably estimate
> the force constants by analogy with the existing ones, and use
> the geometrical values for a 'quick and dirty' approach, which
> may or may not satisfy reviewers. You might also want to read up
> on force fields for ions specifically derived from multiple
> xtal structures; sorry, I don't have references.
>
> Bill
>
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Received on Fri Jan 08 2010 - 01:30:03 PST
