[gmx-users] OPLS-AA Dihedral Parameters for OS-CT-CT-OH
spoel at xray.bmc.uu.se
Wed Aug 10 08:44:50 CEST 2005
On Tue, 2005-08-09 at 20:08 -0400, Joshua D. Moore wrote:
> I am trying to track down the OPLS-AA dihedral parameters for the
> OS-CT-CT-OH dihedral (specifically O180-C182-C157-O154).
> I have found from the OPLS-AA files for GROMACS
> C0 =9.03534
> C1 =-9.03534
> C2 =0
> C3 =0
> C4 =0
> C5 =0
> However, from the notation next to these, it says "hexopyranoses". I want
> to apply this dihedral to an ethylene oxide surfactant. Are these
> parameters appropriate? Can anyone tell me the source of these
> parameters? From Jorgensen?
They come from Jorgensen unless otherwise stated. Jorgensen also gives
recipes in his papers for generating new parameters.
> Joshua Moore
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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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