Change an atom type after a reaction is complete

Riccardo Maione's picture
Submitted by Riccardo Maione on Fri, 02/06/2015 - 17:04

Hello everybody,

I would like to know if it is possible to change an atom type in liggghts when a parscale reaction is completed,
and if not, is difficult to implement?

thanks to all for this new code
Riccardo

ckloss's picture

ckloss | Mon, 02/09/2015 - 13:40

Hi Riccardo,

yes that would be possible by adding "type" as "pull-push" property to the particle data container and then changing it in one of the chemical models

Best wishes
Christoph

sradl1981's picture

sradl1981 | Fri, 02/13/2015 - 11:28

this is a valuable hint - I've added an issue to ParScale's github repo.

Stefan Radl
IPPT, TU Graz

Riccardo Maione's picture

Riccardo Maione | Mon, 02/16/2015 - 14:56

Hello Stefan,

so i have to modify particle data.h/.cpp in order to push pull the type array and then I have to modify a chemical reaction model, for example chemical_reaction_single.cpp/.h to modify the type array when a reaction is complete? I should modify something in LIGGGHTS?
sorry I am not too much into parscale code as I am into LIGGGHTS and CFDEM

Riccardo Maione