[gmx-users] interpolation for tabulated potential

LuLanyuan lulanyuan at msn.com
Wed Oct 14 05:45:14 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?
上Windows Live 中国首页,下载最新版 MSN!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20091013/2f8edea5/attachment.html>

More information about the gromacs.org_gmx-users mailing list