[gmx-users] Error with "grompp"

[Justin Lemkul]

On 10/4/12 5:56 PM, Elie M wrote:
>
> I guess the first parameter of each pair is easy to find. what about kb? k theta?..... kb is the force constant isnt it? any reference about a method how to calculate them please? pr anything atht might be of help.
>

Bonded parameters are generally based on vibrational spectra and X-ray data. 
For OPLS, the bonded parameters were originally taken from an AMBER parameter 
set in the mid-1980's and have some terms have subsequently been revised over time.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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