[gmx-users] hydrocarbon parameters.

[Erik Lindahl]

On Saturday, February 1, 2003, at 02:15  PM, Eric Jakobsson wrote:

> We (Larry Scott's group and mine) published a paper a few years ago on 
> unified atom hydrocarbon parameters that may have sort of gotten lost, 
> based on work we have seen since then.  People may want to look at it 
> for good unified atom L-J parameters.  It is: Chiu, S. W., Clark, M. 
> M., Jakobsson, E., Subramaniam, S., and H. L. Scott. 1999. 
> Optimizations of hydrocarbon chain interaction parameters: Application 
> to the simulation of fluid phase lipid bilayers.  J. Phys. Chem. B 
> 103:6323-6327
>

I can second that; Chiu's parameters are not only good for bilayers, 
but the nice thing is that they are parameterized in order to get 
correct densities and heat of vaporization for all chain lengths 
ranging from ethane to pentadecane (the alternative is Oliver Berger's 
parameters, which are very good for pentadecane, but not shorter 
hydrocarbons).

A diploma student of ours (Jakob Wohlert) repeated Chiu's idea but for 
the Gromos96 force field; these parameters are included in the ffg43a2x 
forcefield in the contributions section, although I haven't tested it a 
lot myself.

Cheers,

Erik


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