Setting up Dual Topology Files for Mutation Alchemical Free Perturbation
Posted: Tue Nov 12, 2024 11:05 pm
Hi,
I am interested in setting up an alchemical free energy perturbation in OpenMM, where I introduce a mutation. I have psf and crd files for the protein in its wild-type and mutated states. How can I make a dual-topology and set up the corresponding OpenMM calculation?
I am interested in setting up an alchemical free energy perturbation in OpenMM, where I introduce a mutation. I have psf and crd files for the protein in its wild-type and mutated states. How can I make a dual-topology and set up the corresponding OpenMM calculation?