[gmx-users] FENE potential (Finitely extensible Nonlinear elastic model)
David van der Spoel
spoel at xray.bmc.uu.se
Fri Aug 29 10:26:42 CEST 2008
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
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