[gmx-users] Ion pair

André Farias de Moura moura at ufscar.br
Fri Sep 8 03:23:11 CEST 2017

Hi Tuanan,

although it's not a distributable/documented code, I have an old Fortran
program (dating back to my PhD days) that does just that.

Please feel free to contact me off the list if you think it might be of any
use to you.



On Wed, Sep 6, 2017 at 10:38 PM, Tuanan Lourenço <lourenco.tuanan at gmail.com>

> 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
> --
> __________________________________________________
> MSc. Tuanan C Lourenço
> Ph.D Student Physical Chemistry - Universidade Federal Fluminense
> Molecular Modelling and Computer Simullation Group - UFF
> MOLMOD-CS WEBSITE <http://molmod-cs.weebly.com/>
> --
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Prof. Dr. André Farias de Moura
Department of Chemistry
Federal University of São Carlos
São Carlos - Brazil
phone: +55-16-3351-8090

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