Re: nonbonded interpolation

From: Roy Kimura (roy.kimura_at_bms.com)
Date: Thu Jun 07 2007 - 06:39:09 CDT

Actually, I think I just realized what is going on. diffa is the part of
r2 that is the remainder after removing the table value. That difference
is what needs to be interpolated between the table entries to get the
approximate value or 1/r^12 or 1/r^6. Is that correct?

Roy Kimura wrote:

> Hello,
> I would like to understand how interpolation works in
> ComputeNonbondedBase2. It appears that the interpolation formula
> operates on the difference between r2 and the upper 15 bits of the
> floating point representation of r2 (i.e., diffa). Is this somehow
> representing sort of a truncation of the floating point to include
> only the first 6 significant bits? Does this represent the delta in
> the interpolation tables? I would appreciate any words of
> enlightenment. Thank you.
> Roy

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