Forces
There is several possibility to define the force in the simulation
LangevinIntegrators.ForceFromPotential — TypeForceFromPotential(potential)
Set up force using the derivative of a potential.
Fields
- potential - Potential name, should be the name of a function implemented in LangevinIntegrators
LangevinIntegrators.ForceFromBasis — TypeForceFromBasis(potential)
Set up force using a set of basis function from ApproxFun package. See https://juliaapproximation.github.io/ApproxFun.jl/latest/usage/spaces/ for a list of available basis
Fields
- type - Basis name, should be the name of a space implemented in ApproxFun
- coeffs - Coefficient of the force in the basis
LangevinIntegrators.ForceFromSplines — TypeForceFromSplines(k, knots, coeffs)
Set up force using splines from BSplineKit.
Fields
- k - Degree of the splines
- knots - Knots
- coeffs - Coefficients
LangevinIntegrators.ForceFromScipySplines — TypeForceFromScipySplines(k, knots, coeffs)
Set up force using splines from scipy. This is slower than julia implemenation of splines but allow to use the python implementation if needed.
Fields
- k - Degree of the splines
- knots - Knots
- coeffs - Coefficients
Fix
LangevinIntegrators.UWall — FunctionUWall(exponent, at, strenght)
Add an upper wall to the system strenght*(x-at)^exponent if x >= at
LangevinIntegrators.LWall — FunctionLWall(exponent, at, strenght)
Add an lower wall to the system strenght*(x-at)^exponent if x <= at
LangevinIntegrators.Quadratic — FunctionQuadratic(at, strenght)
Add a quadratic bias to the system
For more general bias see the Plumed extension
Spaces
To implement boundary conditions
LangevinIntegrators.SeparateSpace — TypeWhen we want to appy boundary conditions, define a SeparateSpace, that hold one BC or constraints per dimension. That can hold a constraints on some dimension if needed