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

[David van der Spoel]

Michael Lerner wrote:
> Hi,
> 
> 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.)
> 
> Thanks,
> 
> -Michael
> 
If you used the most recent CVS version, the proper citation is Hess 2008.
We'll update the manual etc.

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Professor of Biology
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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