How to apply arbitrary pair potentials in HPMC¶
To apply arbitrary potentials between in HPMC simulations, you need to implement a C++ component that evaluates the energy. Fork the hpmc-energy-template repository and modify it to compute the desired pair and/or external potentials.
If you previously used CPPPotential
potentials, you can copy and paste the C++ code into the template.
If you used param_array
, you will need to make some modifications to accept parameters from
Python.