Similar to the energy reevaluation/reweighting code for scanning different sequences of nonbonded parameters, add a function for scanning local angle or torsion parameters.
Suppose we have a reference simulation with all A monomers, and we want to scan sequences of AB copolymers, where B has the same nonbonded parameters as A, but bonded parameters such as k_angle ABA and k_angle BAB are different. This framework should precompute the nonbonded energies, and then compute the modified bonded terms using basis functions (basically the reverse problem as the nonbonded scan).
Similar to the energy reevaluation/reweighting code for scanning different sequences of nonbonded parameters, add a function for scanning local angle or torsion parameters.
Suppose we have a reference simulation with all A monomers, and we want to scan sequences of AB copolymers, where B has the same nonbonded parameters as A, but bonded parameters such as k_angle ABA and k_angle BAB are different. This framework should precompute the nonbonded energies, and then compute the modified bonded terms using basis functions (basically the reverse problem as the nonbonded scan).