[gmx-users] OPLS-AA and water
David L. Bostick
dbostick at physics.unc.edu
Thu Oct 7 20:23:26 CEST 2004
thanks David. After reading your paper diagonally, I see that it is often
used with SPC, although better with tip4p. I have an additional question
about your paper. In the simulations of the villin headpiece with dummy
hydrogens, did the water have heavy hydrogens, or were you able to get by
with a 4 fs. timestep even with regular hydrogens?
David Bostick Office: 262 Venable Hall
Dept. of Physics and Astronomy Phone: (919)962-0165
Program in Molecular and Cellular Biophysics
CB #3255 Phillips Hall dbostick at physics.unc.edu
Chapel Hill, NC 27599 http://www.unc.edu/~dbostick
On Thu, 7 Oct 2004, David van der Spoel wrote:
> 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 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
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