[gmx-users] Citing the most recent version of GROMACS

Michael Lerner mglerner+gromacs at gmail.com
Mon Oct 6 22:34:24 CEST 2008


gromacs-4.0.pdf makes it look like the correct citation is

van der Spoel, D., Lindahl, E., Hess, B., Groenhof, G., Mark,
A. E., Berendsen, H. J. C. (2005) GROMACS: Fast, Flexible and Free. J.
Comp. Chem. 26, 1701-1718.

The README in the current tarball lists

* GROMACS: A message-passing parallel molecular dynamics implementation
 H.J.C. Berendsen, D. van der Spoel and R. van Drunen
 Comp. Phys. Comm. 91, 43-56 (1995)

* GROMACS 3.0: A package for molecular simulation and trajectory analysis
 Erik Lindahl, Berk Hess and David van der Spoel
 J. Mol. Mod. 7, 306-317 (2001)

I'm wondering, however, if I should cite

Hess, B., Kutzner, C., van der Spoel, D. and Lindahl, E. (2008)
GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and
Scalable Molecular Simulation, J. Chem. Theory Comput., 4, 435-447.

Which one is preferred if I just want to say "GROMACS (ref)"?

(Apologies in advance: I searched the list archives and looked around on the
website, but didn't see the answer in an obvious place.)



Michael Lerner, Ph.D.
IRTA Postdoctoral Fellow
Laboratory of Computational Biology NIH/NHLBI
5635 Fishers Lane, Room T909, MSC 9314
Rockville, MD 20852 (UPS/FedEx/Reality)
Bethesda MD 20892-9314 (USPS)

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