[gmx-users] Gromacs vs. Ab initio charges

[Erik Lindahl]

> So the "recommended" way for developing models compatible with GROMOS  
> is
> to use parameters from similar groups. An alternative to this is to use
> the OPLS force field ofcourse. I think there are recipes there for
> generating parameters.

OPLS-AA uses CHELPG charges that can be derived trivially e.g. with  
Gaussian. In practice the difference is quite small compared to  
Kollman-Merz charges, and you could probably use those too.

Cheers,

Erik

------------------------------------------------------------------------ 
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Erik Lindahl, MSc, PhD     <lindahl at stanford.edu>
D109, Fairchild Building
Dept. Structural Biology, Stanford University School of Medicine
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