Table 1. A Comparison of Computational Costs for Different Free Energy Calculations Using L1-L9 Ligand Alchemical Transformation Bound to Thrombin (∼60k Atoms)^a.

calculation type	number of cores	wall clock time (hrs)	core hours
TIES	8320	5.75	47840
schemes I/II	83200	6.82	567424
schemes III/IV	8320	6.82	56742

^aAll the data are taken from 4 ns duration production MD simulations performed on SuperMUC, a machine at the Leibniz Supercomputing Center (LRZ).