Re: Lennard-Jones potential in CHARMM

From: Roman Petrenko (rpetrenko_at_gmail.com)
Date: Fri Oct 09 2009 - 17:13:55 CDT

i guess to have nicer expression for forces (take derivative and set r=Rmin)

On Thu, Oct 8, 2009 at 5:19 PM, Lixia Jin Day <ljin12_at_asu.edu> wrote:
> In the parameter file: par_all27_prot_na.inp, it was written:
>
> V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
>
> I am not clear why the last term times '2'. The potential was written
> anywhere else as:
> V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - (Rmin,i,j/ri,j)**6]
>
> Do you have a clue? Thank you!
>
> Lixia
>

-- 
Roman Petrenko
Physics Department
University of Cincinnati

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