[gmx-users] OPLS-AA and water

[David van der Spoel]

On Thu, 2004-10-07 at 07:16, Y U Sasidhar wrote:
> David L. Bostick wrote:
> > Does anyone know if the OPLS-AA force field for proteins can be used with
> > SPC water?  .. Or is it optimized only for use with TIP3P? Since the force
> > field comes from Jorgensen, I thought it might be only for TIP3P.
> > 
> > Thanks,
> > David
> > 
> > 
> > 
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> I remeber seeing a very recent science paper which uses opls 
> with spc.

Erik Lindahl and me did some tests, and we found that it works better
with TIP4P, see J. Phys. Chem. B. 117 pp. 11178-11187 (2003) 

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
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://xray.bmc.uu.se/~spoel
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