[gmx-users] Ion pair

[David van der Spoel]

On 07/09/17 03:38, Tuanan Lourenço wrote:
> Hi everybody,
> 
> I am working with electrolytes simulations using Gromacs, so I am trying to
> get the residence time (ion pair lifetime, ion cage lifetime) of the ions.
> I tried to use gmx hbond with the option -contat, but if try get the acf of
> the interaction the program always has a crash, I also have tried Travis
> package, but the ACFs does not look nice in this application. So I am tring
> to write my own code for this analysis but I have a dead line coming soon,
> if some one know about a program in which I can do this analysis I will be
> very glad.
> 
> Thank you
> 
We just used this analysis recently so it should work. You don't say 
which gromacs version you are using, but in the most recent it should be 
fine as far as I know.

-- 
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http://www.icm.uu.se