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. Mark _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
