[gmx-users] correction in oplsaa to rb conversion?
David van der Spoel
spoel at xray.bmc.uu.se
Tue May 2 09:48:46 CEST 2006
gil claudio wrote:
> I just derived the conversion of the dihedral
> constants from OPLSAA to RB and I get a set of
> equations different from the ones printed in the
> manual (3.3, p 56).
> C1 = V1 / 2 - 3 V3 / 2
> C3 = 2 V3
> These are the negative of what is printed in the
I think you're right. Question now is what was used in the derivation of
the parameters? Erik, can you comment?
Also the reference (60) is incorrect, it should be
Jorgensen, J. Phys. Chem. 90 (1986) 1276
Finally, do also note that in the latest OPLS paper
Jorgensen & Tirado-Rives J. Comp. Chem. 26 (2005) 1689
a further term is introduced in the torsion function. This is not yet
used in GROMACS AFAIK.
> The rest are the same. I'd like to know if what I did
> was correct. I can send the mathematica file to those
> interested in the derivation.
> Gil Claudio
> University of Asia and the Pacific
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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://folding.bmc.uu.se
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