[gmx-users] ffgmx citation(s) ?

David van der Spoel spoel at xray.bmc.uu.se
Sun Jul 28 20:36:18 CEST 2002

On Sun, 28 Jul 2002, Marc Baaden wrote:

>I just wondered what exact citations one should give for using the ffgmx forcefield ?
>It's nice that in mdrun for instance the citations are indicated, but I could find
>no such thing for the forcefields .. maybe worth a future addition ?
>>From the manual I would guess that there are 4-5 papers one would have to cite, is
>that true ? (the paper I want the citation for is really only marginally concerned
>with MD, forcefields, etc .. so I'd prefer one summarizing citation)
In that case you can use the GROMOS87 manual, which is the basis for the
force field. 

  author =       "W. F. van Gunsteren and H. J. C. Berendsen",
  title =        "Gromos-87 manual",
  year =         "1987",
  address =      "Nij\-enborgh 4, 9747 AG Groningen, The Netherlands",
  organization = "Biomos BV",

Additions have been described in:

  author =	 "A. R. van Buuren and S. J. Marrink and
                  H. J. C. Berendsen",
  title =	 "A Molecular Dynamics Study of the Decane/Water
  journal =	 "J. Phys. Chem.",
  year =	 "1993",
  volume =	 "97",
  pages =	 "9206--9212",
  author = 	 {X. Daura and B. Oliva and E. Querol and
                  F. X. Avil{\'e}s and O. Tapia},
  title = 	 {On the sensitivity of {MD} trajectories to Changes
                  in Water-Protein Interaction Parameters: The Potato
                  Carboxypeptidase Inhibitor in Water as a Test Case
                  for the {GROMOS} force field},
  journal = 	 {PROTEINS},
  year = 	 1996,
  volume =	 25,
  pages =	 {89-103}
  author = 	 "David van der Spoel and Aldert R.  van Buuren and
		  D.  Peter Tieleman and Herman J. C.  Berendsen",
  title = 	 "Molecular Dynamics Simulations of Peptides from
                  {BPTI}: A Closer Look at Amide-Aromatic
  year =         1996,
  journal =      {J. Biomol. NMR.},
  volume =        8,
  pages =       {229-238}

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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