[gmx-users] interpolation for tabulated potential
Mark.Abraham at anu.edu.au
Wed Oct 14 05:50:02 CEST 2009
> 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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