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
manual.
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,
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