[gmx-users] Re: help about opls-aa for thiophene

Thomas Schlesier schlesi at uni-mainz.de
Thu Dec 6 20:11:25 CET 2012

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


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-request at 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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