[gmx-users] FENE potential (Finitely extensible Nonlinear elastic model)

[David van der Spoel]

avinash kumar wrote:
> Dear All,
> 
>            Can FENE be implemented in GROMACS code? The description of FENE is:
> 
> FENE is primarily for the bead-spring-type polymer model. It is a bonded
> interaction. Explicitly, its standard form is:
> 
> E = -0.5 K R0^2 * ln[1 - (r/R0)^2]
> 
>   r = distance (btw two connected beads)
> 
>   coeff1 = K (energy/distance^2)
>   coeff2 = R0 (distance)
> 
> 
It's already there. Chapter 4/5.

-- 
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se