[gmx-users] Different potential function combination

Mark Abraham Mark.Abraham at anu.edu.au
Mon Dec 1 07:18:55 CET 2008

Hongyan Xiao wrote:
> Hi, all gmx-users,
> I am simulating the surfactant on the liquid/liquid interface. After 
> reading a lot of paper, I predefine the different potential function 
> forms for these three parts (surfactant, water, CCl_4 ). For water 
> model, I used the SPC model; for CCl_4 , I used the function form from 
> gromo96; for surfactant, the bond stretching and angle bending 
> potentials are harmonic, and proper dihedrals potential is from Fourier 
> function. I want to know whether the different potential functions 
> combined are suitable? That is to say, is it the rule on the different 
> potential functions combined? I hope for your help. Thanks a lot!

I guess it might work, but you will need to test your parameters 
carefully. There's no reason to suppose that bits of one forcefield will 
work well with bits of others. Parameterization is a very tricky 
business and not for the faint-of-heart or newcomer.


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