[gmx-users] Ion pair

Tuanan Lourenço lourenco.tuanan at gmail.com
Thu Sep 7 03:38:14 CEST 2017

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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