The current scheme for the proper dihedral scaling for free energy simulation assumes the same multiplicity for both states. This is problematic if we want to change, e.g., a CH3 group to an NO2 group. We can manipulate the topology file to make it right. However, it is not general and can be confusing for many users.
I'd like to implement simple linear scaling in the code. i.e., U(pdih, lambda) = (1-lambda)*U(pdih, A)+lambda*U(pdih, B) and dU/dlambda = U(pdih, B)-U(pdih, A) I was wondering if you can give me some hints on how to do that. I notice there is no multA or multB, instead, only mult. Thanks, Luke
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