[gmx-users] Error with "grompp"

Justin Lemkul jalemkul at vt.edu
Fri Oct 5 03:25:29 CEST 2012

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 A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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