[gmx-users] PLUMED-GROMACS force constant, angle unit

Justin Lemkul jalemkul at vt.edu
Tue Aug 14 20:35:20 CEST 2012

On 8/14/12 2:15 PM, tarak karmakar wrote:
> Hi David,
> Thanks for the reply. But I rechecked the paper [
> http://www.sciencedirect.com/science/article/pii/S0009261408007975] as
> I mentioned earlier, the unit of the harmonic force constant for the
> dihedral is kcal/mol/deg^2. Again if the force constant unit is
> independent of degree or radian then why should I multiply by the
> factor 180/pi ? Can you please make it clear, I gotta confused.

If you have questions directly related to someone's published work, you should 
probably contact the corresponding author and ask if they will provide any input 
files, force field files, etc.  It's far more effective than asking any of us to 
troubleshoot or analyze someone else's work.



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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