They have also the complete force field parameters under:
OPLS Auxiliary topology oplsaaff.itp
if there are more paramters then in the oplsaa.ff directiory, then they
have probably developed these parameters.
They give this paper as a reference for the calculations. Probably
something is mentioned there?
Carl Caleman, Paul J. van Maaren, Minyan Hong, Jochen S. Hub, Luciano T.
Costa and David van der Spoel Force Field Benchmark of Organic Liquids:
Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension,
Isothermal Compressibility, Volumetric Expansion Coefficient, and
Dielectric Constant, J. Chem. Theor. Comput., 8, 61-74 (2012).DOI
Greetings
Thomas
PS: If you reply with the whole digest, please delete all the stuff from
the other questions. This makes it far easier to follow one question.
Am 06.12.2012 18:21, schrieb gmx-users-requ...@gromacs.org:
Dear Tomas,
Thanks for your information!
I look at the website you mentioned:
http://virtualchemistry.org/molecules/110-02-1/index.php
The *top file is available and the atom opls-aa types are assigned on *top
file.
But I can not find these parameters of dihedral angles from the default gmx
(VERSION 4.5.5)
directory of oplsaa.ff or the opls-aa (2005). For example: the parameters
for dihedral of s-cw-cs-cs is missing
Do you know where i can find these parameters? what versioni of opls-aa
they are using?
Thanks,
Steven
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