GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features.
Tai-Sung LeeDavid S. CeruttiDan MermelsteinCharles LinScott LeGrandTimothy J. GieseAdrian E. RoitbergDavid A. CaseRoss C. WalkerDarrin M. YorkPublished in: J. Chem. Inf. Model. (2018)