[gmx-users] Ion pair
David van der Spoel
spoel at xray.bmc.uu.se
Fri Sep 8 07:48:12 CEST 2017
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.
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