[gmx-users] Automatic calculations of forces in tabulated potentials?

[David van der Spoel]

On 2012-09-08 13:41, Wu Chaofu wrote:
> Dear gmxers,
> Can the forces F(r) be calculated automatically from the potentials
> E(r) so that they can be replaced initially by zeros in the tabulated
> potentials? Thank you for any reply.
> Yours sincerely,
> Chaofu Wu
>
No.

But xmgrace or something like that can do it easily.


-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se