BiophysicsbioRxiv
Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset
Michael R. Shirts, Christoph Klein, Jason M. Swails…·Ellen D. Zhong
The paper compares molecular dynamics engines on the SAMPL5 dataset, finding high agreement in energy calculations but highlighting discrepancies due to Coulomb constant choices.
DOI 10.1007/s10822-016-9977-1