[MMTK] MMTK - Implementing Shifted Leonard Jones potential

Peter peter at maubp.freeserve.co.uk
Thu Jun 10 14:22:20 CEST 2004


> > How would you suggest I go about adding the "Shifted Leonard
> > Jones potential" to MMTK?
> >
> > (a) Editing the above files to include it, based on the existing LJ 
> > code
> > (b) Implement it independently of the existing LJ forcefield, basing 
> > the module structure on the Harmonic Oscillator example forcefield.
>
> If you want to use a pure Lennard-Jones system (i.e. LennardJonesFF), 
> then it doesn't matter much except from the point of view of code 
> distribution. If you want to use it together with other terms, than (a) 
> is the only viable solution, as Lennard-Jones interactions are 
> calculated inside the same loop as electrostatic interactions for 
> efficiency reasons.

Thanks Konrad,

I actually want to model simplified polymers, using
* a shifted Lennard-Jones for intermolecular forces
* a FENE potential for bond lengths (instead of harmonic)
* a bond angle term, V_BA(theta) = epsilon (1 - cos(theta))

I will start work with plan (a) for the shifted LJ forcefield...

Peter

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