This PR adds the option to use the initial pulling state for r0 when calculating the reference work in compute_ref_state_work. This is useful for estimating the reference work for DDM calculations where we release the restraints on the guest molecule at the binding site. I will add a feature for system building, configuring restraints, and FE analysis for DDM calculations in a future PR.
codecov-commenter
commented
2 years ago
This PR adds the option to use the initial pulling state for
r0when calculating the reference work incompute_ref_state_work. This is useful for estimating the reference work for DDM calculations where we release the restraints on the guest molecule at the binding site. I will add a feature for system building, configuring restraints, and FE analysis for DDM calculations in a future PR.