On Mon, Jan 21, 2013 at 3:46 PM, Steven M. Graham <grahams.stjohns.edu>wrote:
> First, it was kind of you to do that. Interestingly, NONE of the methods
> find the gauche conformer is more stable than the trans. At least the QM
> methods find the two conformers are close in energy.
>
> I must admit to being uncertain as to what the atom type 'c3' is.
>
> But my real question is: what exactly where the torsion angle parameters
> used by FF99SB? Your message implises that you had values for
> 'F-CT-CT-OS'. If so, what were they? If 'F-CT-CT-OS' is not in a
> parameter list, what gets used instead? The generic CT-CT-CT-CT?
>
The generic parameter would be:
X -CT-CT-X
which is in parm99.dat here:
X -CT-CT-X 9 1.40 0.0 3. JCC,7,(1986),230
If any explicit parameters exist (like for CT-CT-CT-CT), then it is used
instead of the generic parameter.
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Mon Jan 21 2013 - 13:30:04 PST
