Haochuan Chen, Julio D. C. Maia, Brian K. Radak, David J. Hardy, Wensheng Cai, Christophe Chipot, Emad Tajkhorshid. Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD. Journal of Chemical Information and Computer Sciences, 60(11):5301-5307, 2020. [doi]
Abstract is missing.