Hi,
On Fri, Feb 9, 2018 at 2:27 PM, Chitrak Gupta <chgupta.mix.wvu.edu> wrote:
> However, could you tell me the difference between the SCD_H1 and SCD_H2?
> >From what I understand about SCD, you need both the hydrogens to define a
> plane, so shouldn't there be just one value per CH2 triplet?
As far as I know carbon-deuterium order parameters (SCD) are
calculated from C-D (C-H) bond vectors, which is why there are
sometimes two (CH2) and sometimes three (CH3) values.
-Dan
--
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Feb 09 2018 - 13:00:02 PST
