Hi everybody,
I've just compared the following opls-aa torsional parameters for
hydrocarbons given in J. Comp. Chem., Vol. 18, No. 16, 1955 - 1970 (1997)
as well as in J. Comp. Chem., Vol. 23, No. 15, 1416 - 1429 (2002)
with those in ffoplsaabon.itp (Gromacs 4.0.7):
##literature (these are also the original values for alkanes published
by Jorgensen in 1996 I believe):
V1 V2 V3
H-C-C-H 0.0 0.0 0.318
H-C-C-C 0.0 0.0 0.366
C-C-C-C 1.74 -0.157 0.279
##ffoplsaabon.itp, keyword "hydrocarbon", (translated according to eq.
4.64 of the manual):
V1 V2 V3
H-C-C-H 0.0 0.0 0.300
H-C-C-C 0.0 0.0 0.300
C-C-C-C 1.299 -0.05 0.200
There's obviously a difference.
Is there another source for the latter parameters which I just wasn't
able to find? I know that the numbers in Gromacs were updated in 1999.
Cheers,
Markus
--
Markus Tusch M.Sc.
University of Paderborn
Faculty of Science
Department of Chemistry
Warburger Str. 100
D-33098 Paderborn
Germany
Tel. +49-5251-60-5754
e-mail mtu...@mail.upb.de
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