[gmx-users] GROMACS force field.

[David]

On Thu, 2002-06-27 at 17:28, Nguyen Hoang Phuong wrote:
> 
> Dear All,
> 
> Could you please tell me where the GROMACS force field comes from? Is it
> developed basing on some other force fields? Thank you.
It is GROMOS87 plus changes listed in 
@Article{Buuren93b,
  author =	 "A. R. van Buuren and S. J. Marrink and
                  H. J. C. Berendsen",
  title =	 "A Molecular Dynamics Study of the Decane/Water
                  Interface",
  journal =	 "J. Phys. Chem.",
  year =	 "1993",
  volume =	 "97",
  pages =	 "9206--9212",
}
@article{Spoel96c,
  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
                  Interactions.",
  year =         1996,
  journal =      "J. Biomol. NMR.r",
  volume =        8,
  pages =       {229-238}
}
@Article{Daura96,
  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}
}

(Either Daura or Van Buuren, plus the other).
> Regards,
> 
> Phuong
> ------
> 
> 
> 
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-- 
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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