[gmx-users] Using tables to construct a z-dependent 12-3 potential
David van der Spoel
spoel at xray.bmc.uu.se
Sat Nov 26 16:13:47 CET 2011
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 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
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