[gmx-users] interpolation for tabulated potential

Mark Abraham Mark.Abraham at anu.edu.au
Wed Oct 14 05:50:02 CEST 2009

LuLanyuan wrote:
> Hello,
> I'm just wondering what interpolation method is used for the tabulated 
> potential function in GMX. Since GMX 4, the input table contains 
> potential and force, unlike potential and second derivative in GMX 3. Is 
> cubic spline still used in GMX 4? If yes, what algorithm is implemented 
> to get second derivative needed for cubic spline?

That's all in the manual. Please start there.


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