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

Mark Abraham Mark.Abraham at anu.edu.au
Thu Mar 29 04:44:16 CEST 2007

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.


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