[gmx-developers] force field files for amber ff03* and ff99sb* for new release

Robert Best rbb24 at cam.ac.uk
Thu Aug 5 14:05:54 CEST 2010

Since the Amber force fields will be part of the new release of gromacs
(4.5), I'd like to suggest including the modifications which I've made
(ff03-star, ff99sb-star). These have now been the subject of three
publications (see below), and seem to offer significant improvements in
folding proteins from different structural classes. Could you let me know 
whether/how I can contribute these?


Robert Best

   author = "Robert B. Best and Gerhard Hummer",
   title = "Optimized molecular dynamics force fields applied
	   to the helix-coil transition of polypeptides",
   journal = "J. Phys. Chem. B",
   volume = 113,
   pages = "9004-9015",
   year = 2009 }

   author = "Robert B. Best and Jeetain Mittal",
   title = "{Balance between $\alpha$ and $\beta$ structures in
\textit{ab initio}
   		protein folding}",
   journal = "J. Phys. Chem. B",
   volume = 114,
   pages = "8790-8798",
   year = 2010 }

   author = "Jeetain Mittal and Robert B. Best",
   title = "Tackling force field bias in protein folding simulations:
folding of {Villin
	   HP35 and Pin WW} domains in explicit water",
   journal = "Biophys. J.",
   pages = "L26-L28",
   volume = 99,
   year = 2010 }

Robert Best
Royal Society University Research Fellow
Department of Chemistry
Lensfield Road, Cambridge CB2 1EW
Tel: +44-(0)1223-336470 | Fax: +44-(0)1223-336362

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