Forces

There is several possibility to define the force in the simulation

LangevinIntegrators.ForceFromPotentialType

ForceFromPotential(potential)

Set up force using the derivative of a potential.

Fields

  • potential - Potential name, should be the name of a function implemented in LangevinIntegrators
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LangevinIntegrators.ForceFromBasisType

ForceFromBasis(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
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LangevinIntegrators.ForceFromScipySplinesType

ForceFromScipySplines(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
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Fix

For more general bias see the Plumed extension

Spaces

To implement boundary conditions

LangevinIntegrators.SeparateSpaceType

When 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

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