[gmx-users] Using tables to construct a z-dependent 12-3 potential

[David van der Spoel]

On 2011-11-26 15:58, Olivia Waring wrote:
> Hello all,
>
> I'm wondering if it's possible to use tables to simulate a z-dependent
> 12-3 potential. I'd have the following function:
>
> V(z) = C12/(z-z0)^12 - C3/(z-z0)^3
>
> and I'm trying to construct a table to match. Any hints to get me
> started would be greatly appreciated.
>
If you mean z as just one cartesian coordinate you should look into the 
wall potential options.

Otherwise you plot the function in tables as a function of z-z0, since 
it will be used with the distance. This is in the manual...

> Thank you!
> Olivia
>
>
> --
> Olivia Waring
> Princeton University '12
> AB Chemistry
>
>
>


-- 
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