Re: [AMBER] Question about using C-F with iRED

From: David A Case <dacase.chem.rutgers.edu>
Date: Tue, 3 Aug 2021 08:14:10 -0400

On Tue, Aug 03, 2021, Darian Yang wrote:
>
>By this same logic, would it be accurate to calculate C-F relaxation rates
>using iRED if the NHDist keyword were changed to something more appropriate
>for C-F bonds, such as 1.41?

Above should be OK for dipolar relaxation, but it's probably good to check
against some simpler calculations (e.g. of just angular order parameters) as
a sanity check.

The physical problem is that CSA (and correlated CSA/DD) relaxation is much
more important for F than for H. I'm not sure what computational people
have been doing about this, but be sure to consider what the fluorine CSA
might be doing before trying to compare to experimental results.

....dac


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Received on Tue Aug 03 2021 - 05:30:03 PDT
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