[gmx-users] Re: Applying a Lennard-Jones Gauss potential function for TIP5P water

Andrish Reddy areddy at csir.co.za
Thu Apr 18 14:44:07 CEST 2013

Thanks Justin, 

I had a look at the manual regarding tabulated potentials... for clarity, 
The table values must contain: x, f(x), −f(x), g(x), −g(x), h(x), −h(x). 

For my function then would f(x) = 1/r   g(x) = eps*[(sig/r)^12 -
and h(x) = -epsG*[exp-(((r-rG)^2) / (2*sigG^2))] ?

Also from the manual:
"The parameters A, B, and C are read from the topology.  The type of
interaction, Lennard-Jones or Buckingham, is determined by the nbfunc
parameter in the [ defaults ] directive of the topology."

How would the A,B & C terms be applied to my function with 5 constants? What
would 'nbfunc' have to be set to?


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