[gmx-users] interpolation for tabulated potential
lulanyuan at msn.com
Wed Oct 14 06:21:13 CEST 2009
I saw it. Thanks.
> Date: Wed, 14 Oct 2009 14:50:02 +1100
> From: Mark.Abraham at anu.edu.au
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] interpolation for tabulated potential
> 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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