[gmx-users] How to use different potential interaction in gromacs

[Mark Abraham]

齐文鹏 wrote:
> Dear Everyone,
>  
> I want to simulate the Au (gold) nanoparticle and DNA single strands in 
> a liquid.
>  
> But the interaction potential of Au- H2O is very different from the 
> style which gromacs uses.
>  
> U = D[exp(-2a(r - r0)) - 2 exp(a(r - r0))]
>  
> How can I do if I want to use this potential in gromacs.

You need to construct a lookup table to evaluate such a potential.
Search for "tabulated functions" in the manual.

Mark