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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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