GROMACS papers

Principal Papers

1. Berendsen, et al. (1995) Comp. Phys. Comm. 91: 43-56. (DOI, Citations of this paper)
2. Lindahl, et al. (2001) J. Mol. Model. 7: 306-317. (DOI, Citations of this paper)
3. van der Spoel, et al. (2005) J. Comput. Chem. 26: 1701-1718. (DOI, Citations of this paper)
4. Hess, et al. (2008) J. Chem. Theory Comput. 4: 435-447. (DOI, Citations of this paper)
5. Pronk, et al. (2013) Bioinformatics 29 845-854. (DOI, Citations of this paper)
6. Páll, et al. (2015) Proc. of EASC 2015 LNCS, 8759 3-27. (DOI, arxiv, Citations)
7. Abraham, et al. (2015) SoftwareX 1-2 19-25 (DOI, Citations)

Other Papers

• LJ-PME:
  • Wennberg et al. (2013) J. Chem. Theory Comput., 9 3527–3537 (DOI)
  • Wennberg et al. (2015) J. Chem. Theory Comput., 12 5737–5746 (DOI)
• Verlet scheme: Páll & Hess (2013), Comp. Phys. Comm.,184 2641-2650 (DOI, arxiv)
• GROMACS benchmarking:
  • Kutzner, et al. J. Comput. Chem., 2015, 36 1990-2008. DOI: 10.1002/jcc.24030
  • Kutzner, et al. J. Comput. Chem. 2019, 00, 1– 14. DOI: 10.1002/jcc.26011