water_benchmark_paper

Supporting information for the paper on benchmarking enhanced sampling techniques for water sampling

J. Chem. Theory Comput. 2022, 18, 3, 1359–1381

What's Here

• supplementary-documents/:
  • scripts/: Folder containing example scripts used for running and analyzing MD/BLUES/grand simulations.
  • input-files/: Folder containing input files for simulations.