From: Jeffrey Potoff (jpotoffx_at_gmail.com)
Date: Thu Feb 13 2014 - 11:34:16 CST
On 02/13/2014 12:27 PM, Anna Borlsky wrote:
> Dear Jeffrey,
>
> Thank you very much for the link, but I did not found in it an answer
> to my question.
> What I see is that when I changed the multiplicity of the dihedrals in
> namd the molecule twisted. But I do not know which are the right
> multiplicities to use and what does they mean in the simulation.
>
> Best regards,
> Vanessa
>
Try this one:
http://www.ks.uiuc.edu/Training/Tutorials/science/forcefield-tutorial/forcefield-html/node6.html
Specifically, you should read the section entitled "A Closer Look at
Dihedral Parameters"
-- ====================================================================== Jeffrey J. Potoff jpotoff_at_wayne.edu Associate Professor and Director of Early Engineering Programs Department of Chemical Engineering and Materials Science Wayne State University 5050 Anthony Wayne Dr Detroit, MI 48202 http://potoff1.eng.wayne.edu ======================================================================
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