[ESPResSo-users] Grand canonical thermostat

[Salim Maduar]

Hello, everyone

 

I want to use grand canonical thermostat in Espresso in order to fix the chemical potential of species. There is a possibility of using this thermostat through TCL interface.

However, if I have a lot of particles it gets very slow. Essentially because I have to add/delete particles in TCL every 10-20 integration steps.

It seems that there is no such Grand canonical thermostat in Espresso yet (?) which works at c-code level.

If there is such a thermostat, could anyone explain how to use it.

 

If there is no such thermostat, then could anyone explain how to implement it in c-code. I think it would dramatically accelerate the simulation if it addition/deletion of particles will be implemented in c-code without returning frequently to TCL interface.

It would be helpful to know which files and perhaps functions I have to change in this case.

I think  that some of the existing thermostats should be modified so that before integration step it deletes or removes particles.

 

I would appreciate any comments and suggestions

 

--
 Best Regards,

 Salim Maduar

 

 PhD student 

 

 Faculty of Physics, 

 Lomonosov Moscow State University

 Moscow, Russia

  

 Web: http://nanofluidics.phys.msu.ru/maduar.htm