class for combined potentials #35
Description
There are two way to implement combined potentials
1. In the potential class
A class that takes a list instances of D1-child classes, i.e. specific one-dimensional potentials with defined parameters, and constructs the a new potential as the sum of these potentials. It also provides the force and the Hessian.
In this way, one can construct more complicated potentials and can handle bias potentials
- sloped double-well potential: double well + linear potential
- metadynamics
- umbrella sampling
- upper and lower-bound restraints along a given potential
2. At the level of the integrator
May be this is better implemented on the level of the integrators, e.g. by passing a list of potential classes to the integrator and looping over the potential classes in the force call.
If the list of potentials is accessible in the simulation instead of being hidden in a combined-potential class, the parameters of the individual potential and energy of different force groups might be more easily accessible