[gmx-developers] LJ energy in

[David van der Spoel]

On Fri, 2003-01-31 at 09:45, Markus O Kaukonen wrote:
> Dear all,
> 
> What is the formula for the Lennart-Jones energy (LJ (SR) )
> when using gromacs parameters
> (
> 1: Gromacs Forcefield with all hydrogens (proteins only)
> ffgmx2nb.itp
> )
> 
> having entries looking like:
> 
> >[ nonbond_params ]
> >  ; i    j func          c6           c12
> >    O    O    1 0.22617E-02   0.74158E-06
> >    O   OA    1 0.22617E-02   0.13807E-05
> >    O   OW    1 0.24329E-02   0.18255E-05
> > ...
> 
> Is the LJ (SR) energy of the form (eqs 4.3 and 4.5 in manual 3.1.1)
> A) V_ij = Sum_i_lt_j {c_ij_12/r_ij^12 - c_ij_6/r_ij^6} kJ/mol
This is it

> 
-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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